KCV

5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Created:	2023-05-05
Last modified:	2023-06-14

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1 entries where KCV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	11

2D diagram of KCV

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Chemical Component Summary
Name	5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
Systematic Name (OpenEye OEToolkits)	5-[(4-chloranylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol
Formula	C₁₂ H₁₂ Cl N₃ O S
Molecular Weight	281.761
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
SMILES	CACTVS	3.385	Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
SMILES	OpenEye OEToolkits	2.0.7	C=CCn1c(nnc1S)COc2ccc(cc2)Cl
Canonical SMILES	CACTVS	3.385	Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
Canonical SMILES	OpenEye OEToolkits	2.0.7	C=CCn1c(nnc1S)COc2ccc(cc2)Cl
InChI	InChI	1.06	InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
InChIKey	InChI	1.06	DGUCHXFAQSKIJN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	756974

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