5LW

1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

Created:	2015-10-21
Last modified:	2020-06-05

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1 entries where 5LW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	17

2D diagram of 5LW

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Chemical Component Summary
Name	1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Synonyms	Difenoconazole
Systematic Name (OpenEye OEToolkits)	1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Formula	C₁₉ H₁₇ Cl₂ N₃ O₃
Molecular Weight	406.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	C[C@H]1CO[C@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
Canonical SMILES	OpenEye OEToolkits	2.0.4	C[C@H]1CO[C@@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m0/s1
InChIKey	InChI	1.03	BQYJATMQXGBDHF-ORAYPTAESA-N

Related Resource References

Resource Name	Reference
PubChem	40561134
CCDC/CSD	ASOJID, ROKXOG

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