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

C11H11N3O2 — CID 82512646

IUPAC4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
SMILESCc1ncnn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-8-12-7-13-14(8)6-9-2-4-10(5-3-9)11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyFVBQFZXSAMJARV-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.33
Rot. Bonds3

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

4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid (PubChem CID 82512646) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
PubChem CID82512646
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
SMILESCc1ncnn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-8-12-7-13-14(8)6-9-2-4-10(5-3-9)11(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyFVBQFZXSAMJARV-UHFFFAOYSA-N
XLogP1.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]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

Related Compounds

4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
CID 90484252
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
CID 158935593
3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 70275736
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
1-benzyl-5-methyl-1,2,4-triazin-6-one
CID 15722032
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 82513530
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid (CID 82512646) is 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid is Cc1ncnn1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid?
The InChIKey is FVBQFZXSAMJARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8-12-7-13-14(8)6-9-2-4-10(5-3-9)11(15)16/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid?
4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82512646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).