1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

C13H12FN3O2 — CID 102644330

IUPAC1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c14-10-5-3-9(4-6-10)12-11(13(18)19)15-16-17(12)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,18,19)
InChIKeyYORUTKGHDDQQEC-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.19
Rot. Bonds4

About 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 102644330) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID102644330
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC2CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c14-10-5-3-9(4-6-10)12-11(13(18)19)15-16-17(12)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,18,19)
InChIKeyYORUTKGHDDQQEC-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylmethyl)-5-(4-fluorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 102644330) is 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC2CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is YORUTKGHDDQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-5-3-9(4-6-10)12-11(13(18)19)15-16-17(12)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,18,19).
What are the key properties of 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).