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

C18H17N7OS2 — CID 56576076

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 56576076) has the molecular formula C18H17N7OS2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 56576076
• Molecular Formula: C18H17N7OS2
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCn1c(CNC(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)n[nH]c1=S
• InChI: InChI=1S/C18H17N7OS2/c1-2-24-15(22-23-18(24)27)9-19-16(26)14-11-28-17(21-14)12-8-20-25(10-12)13-6-4-3-5-7-13/h3-8,10-11H,2,9H2,1H3,(H,19,26)(H,23,27)
• InChIKey: ZJQURRPEUDBURF-UHFFFAOYSA-N
• XLogP: 3.20
• 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	3.20
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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 56576076) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is CCn1c(CNC(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)n[nH]c1=S.

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

The InChIKey is ZJQURRPEUDBURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS2/c1-2-24-15(22-23-18(24)27)9-19-16(26)14-11-28-17(21-14)12-8-20-25(10-12)13-6-4-3-5-7-13/h3-8,10-11H,2,9H2,1H3,(H,19,26)(H,23,27).

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56576076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).