5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

C18H19N5O2S — CID 142618483

IUPAC5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C18H19N5O2S/c24-18(25)16-17(21-22-20-16)26-15-8-4-13(5-9-15)12-2-6-14(7-3-12)23-11-1-10-19-23/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,24,25)(H,20,21,22)
InChIKeyQFBQIXXMPKGZTO-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.51
Rot. Bonds5

About 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 142618483) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID142618483
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C18H19N5O2S/c24-18(25)16-17(21-22-20-16)26-15-8-4-13(5-9-15)12-2-6-14(7-3-12)23-11-1-10-19-23/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,24,25)(H,20,21,22)
InChIKeyQFBQIXXMPKGZTO-UHFFFAOYSA-N
XLogP3.51
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-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 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 142618483) is 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC(c2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is QFBQIXXMPKGZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-18(25)16-17(21-22-20-16)26-15-8-4-13(5-9-15)12-2-6-14(7-3-12)23-11-1-10-19-23/h1-3,6-7,10-11,13,15H,4-5,8-9H2,(H,24,25)(H,20,21,22).
What are the key properties of 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-pyrazol-1-ylphenyl)cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 142618483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).