N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide

C24H19N5OS2 — CID 24667439

About N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 24667439) has the molecular formula C24H19N5OS2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
• PubChem CID: 24667439
• Molecular Formula: C24H19N5OS2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.10
• IUPAC Name: N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3ccc(C#Cc4ccccc4)cc3)nc2C)n[nH]c1=S
• InChI: InChI=1S/C24H19N5OS2/c1-3-15-29-21(27-28-24(29)31)20-16(2)25-23(32-20)26-22(30)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h3-8,11-14H,1,15H2,2H3,(H,28,31)(H,25,26,30)
• InChIKey: PMUWLBGUDVNOOI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide?

The IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide (CID 24667439) is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide.

What is the SMILES notation for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide?

The canonical SMILES for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide is C=CCn1c(-c2sc(NC(=O)c3ccc(C#Cc4ccccc4)cc3)nc2C)n[nH]c1=S.

What is the InChIKey of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide?

The InChIKey is PMUWLBGUDVNOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS2/c1-3-15-29-21(27-28-24(29)31)20-16(2)25-23(32-20)26-22(30)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h3-8,11-14H,1,15H2,2H3,(H,28,31)(H,25,26,30).

What are the key properties of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide?

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 24667439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).