1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid

C14H15N3O3 — CID 82201222

IUPAC1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2C2CCCO2)c1
InChIInChI=1S/C14H15N3O3/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19)
InChIKeyQVYSQEAWROKFLX-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.13
Rot. Bonds3

About 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid

1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid (PubChem CID 82201222) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
PubChem CID82201222
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2C2CCCO2)c1
InChIInChI=1S/C14H15N3O3/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19)
InChIKeyQVYSQEAWROKFLX-UHFFFAOYSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-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-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197956
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206155
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27261475
[1-(3-methoxyphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82197241
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
[1-(3-fluorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82197026
5-amino-N-cyclopentyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 4102161
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid (CID 82201222) is 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid is Cc1cccc(-n2nnc(C(=O)O)c2C2CCCO2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid?
The InChIKey is QVYSQEAWROKFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-4-2-5-10(8-9)17-13(11-6-3-7-20-11)12(14(18)19)15-16-17/h2,4-5,8,11H,3,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid?
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).