4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid

C17H15N3O2 — CID 162409034

IUPAC4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid
SMILESCc1cccc(-c2cnnn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O2/c1-12-3-2-4-15(9-12)16-10-18-19-20(16)11-13-5-7-14(8-6-13)17(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyNEIQTVDCQVGDCA-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.00
Rot. Bonds4

About 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid

4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid (PubChem CID 162409034) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid
PubChem CID162409034
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid
SMILESCc1cccc(-c2cnnn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H15N3O2/c1-12-3-2-4-15(9-12)16-10-18-19-20(16)11-13-5-7-14(8-6-13)17(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyNEIQTVDCQVGDCA-UHFFFAOYSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid (CID 162409034) is 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid is Cc1cccc(-c2cnnn2Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid?
The InChIKey is NEIQTVDCQVGDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-3-2-4-15(9-12)16-10-18-19-20(16)11-13-5-7-14(8-6-13)17(21)22/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid?
4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid has a molecular weight of 293.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylphenyl)triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).