2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

C22H17Cl2N5OS2 — CID 3521861

About 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide

2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (PubChem CID 3521861) has the molecular formula C22H17Cl2N5OS2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3521861
• Molecular Formula: C22H17Cl2N5OS2
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.03
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC1CC1)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C22H17Cl2N5OS2/c23-13-4-3-5-15(10-13)29-20(16-6-1-2-7-17(16)24)27-28-22(29)32-12-19-26-18(11-31-19)21(30)25-14-8-9-14/h1-7,10-11,14H,8-9,12H2,(H,25,30)
• InChIKey: FNKJEQSLMFKKTM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (CID 3521861) is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is O=C(NC1CC1)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?

The InChIKey is FNKJEQSLMFKKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5OS2/c23-13-4-3-5-15(10-13)29-20(16-6-1-2-7-17(16)24)27-28-22(29)32-12-19-26-18(11-31-19)21(30)25-14-8-9-14/h1-7,10-11,14H,8-9,12H2,(H,25,30).

What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide?

2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide has a molecular weight of 502.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3521861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).