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

C18H21ClN4O3 — CID 119207653

IUPAC3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)22(10-9-15(24)25)18(26)16-20-17(12-7-8-12)23(21-16)14-6-4-3-5-13(14)19/h3-6,11-12H,7-10H2,1-2H3,(H,24,25)
InChIKeyMFPAANMAZRHLDD-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.12
Rot. Bonds7

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

3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207653) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207653
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)22(10-9-15(24)25)18(26)16-20-17(12-7-8-12)23(21-16)14-6-4-3-5-13(14)19/h3-6,11-12H,7-10H2,1-2H3,(H,24,25)
InChIKeyMFPAANMAZRHLDD-UHFFFAOYSA-N
XLogP3.12
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680
(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
[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
[(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
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]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
1-(2-chlorophenyl)-5-cyclopropyl-N-(3-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxamide
CID 120556967
1-(2-chlorophenyl)-5-cyclopropyl-N-(2-piperidin-3-ylethyl)-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119559444

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207653) is 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is MFPAANMAZRHLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11(2)22(10-9-15(24)25)18(26)16-20-17(12-7-8-12)23(21-16)14-6-4-3-5-13(14)19/h3-6,11-12H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 376.84 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).