2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid

C15H17ClN4O3 — CID 119346735

IUPAC2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
SMILESCCCc1c(C(=O)N(C)CC(=O)O)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O3/c1-3-5-12-14(15(23)19(2)9-13(21)22)17-18-20(12)11-7-4-6-10(16)8-11/h4,6-8H,3,5,9H2,1-2H3,(H,21,22)
InChIKeyNMLLNOLPRJNVKT-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.03
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid

2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid (PubChem CID 119346735) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
PubChem CID119346735
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid
SMILESCCCc1c(C(=O)N(C)CC(=O)O)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN4O3/c1-3-5-12-14(15(23)19(2)9-13(21)22)17-18-20(12)11-7-4-6-10(16)8-11/h4,6-8H,3,5,9H2,1-2H3,(H,21,22)
InChIKeyNMLLNOLPRJNVKT-UHFFFAOYSA-N
XLogP2.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-4-methylpentyl)-1-(3-chlorophenyl)-N-methyl-5-propyltriazole-4-carboxamide;hydrochloride
CID 119658792
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide
CID 119995437
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-propyltriazol-4-yl]methanone;hydrochloride
CID 119594219
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid (CID 119346735) is 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid is CCCc1c(C(=O)N(C)CC(=O)O)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid?
The InChIKey is NMLLNOLPRJNVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-3-5-12-14(15(23)19(2)9-13(21)22)17-18-20(12)11-7-4-6-10(16)8-11/h4,6-8H,3,5,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid?
2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid has a molecular weight of 336.78 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119346735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).