N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C18H17N7OS2 — CID 56578206

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

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 56578206) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 56578206
• Molecular Formula: C18H17N7OS2
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1c(CCNC(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)n[nH]c1=S
• InChI: InChI=1S/C18H17N7OS2/c1-24-15(22-23-18(24)27)7-8-19-16(26)14-11-28-17(21-14)12-9-20-25(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,19,26)(H,23,27)
• InChIKey: FNBPLFUTYMCGAJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 56578206) is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1c(CCNC(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)n[nH]c1=S.

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

The InChIKey is FNBPLFUTYMCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-24-15(22-23-18(24)27)7-8-19-16(26)14-11-28-17(21-14)12-9-20-25(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,19,26)(H,23,27).

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

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56578206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).