2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid

C16H17N5O2 — CID 72877891

IUPAC2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1nc(CCCn2ccnc2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H17N5O2/c1-12-18-15(7-4-9-20-10-8-17-11-20)21(19-12)14-6-3-2-5-13(14)16(22)23/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,23)
InChIKeyUNUWYJMUIVHOOK-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.10
Rot. Bonds6

About 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid

2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 72877891) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid
PubChem CID72877891
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1nc(CCCn2ccnc2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H17N5O2/c1-12-18-15(7-4-9-20-10-8-17-11-20)21(19-12)14-6-3-2-5-13(14)16(22)23/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,23)
InChIKeyUNUWYJMUIVHOOK-UHFFFAOYSA-N
XLogP2.10
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid (CID 72877891) is 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid is Cc1nc(CCCn2ccnc2)n(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is UNUWYJMUIVHOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-12-18-15(7-4-9-20-10-8-17-11-20)21(19-12)14-6-3-2-5-13(14)16(22)23/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,22,23).
What are the key properties of 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid?
2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 311.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-imidazol-1-ylpropyl)-3-methyl-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 72877891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).