2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid

C15H17ClN4O3 — CID 119348791

IUPAC2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C15H17ClN4O3/c1-8(2)13-18-12(14(21)17-9(3)15(22)23)19-20(13)11-7-5-4-6-10(11)16/h4-9H,1-3H3,(H,17,21)(H,22,23)
InChIKeyWOPGUIRWIRXFAQ-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.25
Rot. Bonds5

About 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid

2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid (PubChem CID 119348791) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
PubChem CID119348791
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C15H17ClN4O3/c1-8(2)13-18-12(14(21)17-9(3)15(22)23)19-20(13)11-7-5-4-6-10(11)16/h4-9H,1-3H3,(H,17,21)(H,22,23)
InChIKeyWOPGUIRWIRXFAQ-UHFFFAOYSA-N
XLogP2.25
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119440015
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120573415
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide
CID 167928976
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid (CID 119348791) is 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid is CC(NC(=O)c1nc(C(C)C)n(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The InChIKey is WOPGUIRWIRXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-8(2)13-18-12(14(21)17-9(3)15(22)23)19-20(13)11-7-5-4-6-10(11)16/h4-9H,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid has a molecular weight of 336.78 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119348791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).