4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid

C14H15ClN4O3 — CID 119172878

IUPAC4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C14H15ClN4O3/c1-18(8-4-7-13(20)21)14(22)11-9-19(17-16-11)12-6-3-2-5-10(12)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
InChIKeyCNYDXFOGRSOODO-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.86
Rot. Bonds6

About 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid

4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid (PubChem CID 119172878) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
PubChem CID119172878
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C14H15ClN4O3/c1-18(8-4-7-13(20)21)14(22)11-9-19(17-16-11)12-6-3-2-5-10(12)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
InChIKeyCNYDXFOGRSOODO-UHFFFAOYSA-N
XLogP1.86
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 51100081
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153627
4-[methyl-(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoic acid
CID 63284811
N-methyl-N-(3-methylbutyl)-1-phenyltriazole-4-carboxamide
CID 86929679
3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 75429062
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253058
N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-phenyltriazole-4-carboxamide
CID 56886594
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid (CID 119172878) is 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid?
The InChIKey is CNYDXFOGRSOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-18(8-4-7-13(20)21)14(22)11-9-19(17-16-11)12-6-3-2-5-10(12)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21).
What are the key properties of 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid?
4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid has a molecular weight of 322.75 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).