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

C15H17ClN4O3 — CID 119351171

IUPAC3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)c1nc(C(=O)NCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-9(2)14-18-13(15(23)17-8-7-12(21)22)19-20(14)11-6-4-3-5-10(11)16/h3-6,9H,7-8H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyJYFMTPUJJMYRCW-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.25
Rot. Bonds6

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

3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid (PubChem CID 119351171) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
PubChem CID119351171
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)c1nc(C(=O)NCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C15H17ClN4O3/c1-9(2)14-18-13(15(23)17-8-7-12(21)22)19-20(14)11-6-4-3-5-10(11)16/h3-6,9H,7-8H2,1-2H3,(H,17,23)(H,21,22)
InChIKeyJYFMTPUJJMYRCW-UHFFFAOYSA-N
XLogP2.25
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119440015
1-(2,6-dichlorophenyl)-N-[3-(methylamino)propyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119430439
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548863
5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
CID 119234576
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120573415
7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
CID 120524080
[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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid (CID 119351171) is 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid is CC(C)c1nc(C(=O)NCCC(=O)O)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
The InChIKey is JYFMTPUJJMYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-9(2)14-18-13(15(23)17-8-7-12(21)22)19-20(14)11-6-4-3-5-10(11)16/h3-6,9H,7-8H2,1-2H3,(H,17,23)(H,21,22).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid?
3-[[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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).