3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

C17H16ClN3O2 — CID 155556167

IUPAC3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)
InChIKeyKAYDCNXQTQFWMU-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 155556167) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID155556167
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)
InChIKeyKAYDCNXQTQFWMU-UHFFFAOYSA-N
XLogP3.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic 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 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 155556167) is 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is KAYDCNXQTQFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 329.79 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 155556167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).