A1CBC

propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate

Created:	2025-05-05
Last modified:	2025-11-26

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of A1CBC

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Chemical Component Summary
Name	propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate
Systematic Name (OpenEye OEToolkits)	propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate
Formula	C₁₄ H₁₆ Cl N₃ O₂
Molecular Weight	293.749
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(c1)c1ncn(CCC(=O)OC(C)C)n1
SMILES	CACTVS	3.385	CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl
Canonical SMILES	CACTVS	3.385	CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl
InChI	InChI	1.06	InChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3
InChIKey	InChI	1.06	JGEAPQXGVPIXAY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	123838130

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