A1CBB

propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate

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

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1 entries where A1CBB is covalently linked to polymer or other heterogen groups

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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 A1CBB

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Chemical Component Summary
Name	propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate
Systematic Name (OpenEye OEToolkits)	propan-2-yl 3-(3-phenyl-1,2,4-triazol-1-yl)propanoate
Formula	C₁₄ H₁₇ N₃ O₂
Molecular Weight	259.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)OC(=O)CCn1cnc(n1)c1ccccc1
SMILES	CACTVS	3.385	CC(C)OC(=O)CCn1cnc(n1)c2ccccc2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)CCn1cnc(n1)c2ccccc2
Canonical SMILES	CACTVS	3.385	CC(C)OC(=O)CCn1cnc(n1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)CCn1cnc(n1)c2ccccc2
InChI	InChI	1.06	InChI=1S/C14H17N3O2/c1-11(2)19-13(18)8-9-17-10-15-14(16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKey	InChI	1.06	SHWWXNADDRIENT-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.