3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C24H26N6OS — CID 56576170

About 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 56576170) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
• PubChem CID: 56576170
• Molecular Formula: C24H26N6OS
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.19
• IUPAC Name: 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
• SMILES: CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCc2n[nH]c(=S)n2CC)cc1
• InChI: InChI=1S/C24H26N6OS/c1-4-17-10-12-18(13-11-17)22-19(15-30(28-22)20-9-7-6-8-16(20)3)23(31)25-14-21-26-27-24(32)29(21)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,25,31)(H,27,32)
• InChIKey: GKQUTTJBBCCOAV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?

The IUPAC name of 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 56576170) is 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?

The canonical SMILES for 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCc2n[nH]c(=S)n2CC)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?

The InChIKey is GKQUTTJBBCCOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-4-17-10-12-18(13-11-17)22-19(15-30(28-22)20-9-7-6-8-16(20)3)23(31)25-14-21-26-27-24(32)29(21)5-2/h6-13,15H,4-5,14H2,1-3H3,(H,25,31)(H,27,32).

What are the key properties of 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?

3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56576170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).