2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid

C17H19ClN4O3 — CID 119198680

IUPAC2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN4O3/c1-10(2)21(9-14(23)24)17(25)15-19-16(11-7-8-11)22(20-15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)
InChIKeyHRCMMTRLOQLXEK-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.73
Rot. Bonds6

About 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid

2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 119198680) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID119198680
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN4O3/c1-10(2)21(9-14(23)24)17(25)15-19-16(11-7-8-11)22(20-15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)
InChIKeyHRCMMTRLOQLXEK-UHFFFAOYSA-N
XLogP2.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207653
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
CID 120657951
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxamide
CID 119617758
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
N-(1-aminohexan-2-yl)-1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxamide
CID 119668750
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571479
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
2-[[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-cyclopropylamino]propanoic acid
CID 122067149

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid (CID 119198680) is 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is HRCMMTRLOQLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10(2)21(9-14(23)24)17(25)15-19-16(11-7-8-11)22(20-15)13-6-4-3-5-12(13)18/h3-6,10-11H,7-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 362.82 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).