1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid

C14H16N4O3 — CID 62056127

IUPAC1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O3/c1-2-3-11-12(14(20)21)16-17-18(11)8-9-4-6-10(7-5-9)13(15)19/h4-7H,2-3,8H2,1H3,(H2,15,19)(H,20,21)
InChIKeyJBBLBFFJTFICEG-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.08
Rot. Bonds6

About 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62056127) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62056127
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N4O3/c1-2-3-11-12(14(20)21)16-17-18(11)8-9-4-6-10(7-5-9)13(15)19/h4-7H,2-3,8H2,1H3,(H2,15,19)(H,20,21)
InChIKeyJBBLBFFJTFICEG-UHFFFAOYSA-N
XLogP1.08
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic 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

1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62056127) is 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is JBBLBFFJTFICEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-3-11-12(14(20)21)16-17-18(11)8-9-4-6-10(7-5-9)13(15)19/h4-7H,2-3,8H2,1H3,(H2,15,19)(H,20,21).
What are the key properties of 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62056127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).