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

C19H17ClN8OS2 — CID 24683287

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

2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide (PubChem CID 24683287) has the molecular formula C19H17ClN8OS2 and a molecular weight of 472.99 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
• PubChem CID: 24683287
• Molecular Formula: C19H17ClN8OS2
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.07
• IUPAC Name: 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
• SMILES: C=CCn1c(Cc2csc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)n2)n[nH]c1=S
• InChI: InChI=1S/C19H17ClN8OS2/c1-3-7-27-15(23-24-19(27)30)9-13-10-31-18(21-13)22-17(29)16-11(2)25-28(26-16)14-6-4-5-12(20)8-14/h3-6,8,10H,1,7,9H2,2H3,(H,24,30)(H,21,22,29)
• InChIKey: LZFZXJYOQFGHAQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide (CID 24683287) is 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide.

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

The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide is C=CCn1c(Cc2csc(NC(=O)c3nn(-c4cccc(Cl)c4)nc3C)n2)n[nH]c1=S.

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

The InChIKey is LZFZXJYOQFGHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8OS2/c1-3-7-27-15(23-24-19(27)30)9-13-10-31-18(21-13)22-17(29)16-11(2)25-28(26-16)14-6-4-5-12(20)8-14/h3-6,8,10H,1,7,9H2,2H3,(H,24,30)(H,21,22,29).

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

2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide has a molecular weight of 472.99 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 24683287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).