[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C30H25Cl2FN6OS2 — CID 3909275

About [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 3909275) has the molecular formula C30H25Cl2FN6OS2 and a molecular weight of 639.61 g/mol. Its IUPAC name is [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 3909275
• Molecular Formula: C30H25Cl2FN6OS2
• Molecular Weight: 639.61 g/mol
• Exact Mass: 638.09
• IUPAC Name: [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C30H25Cl2FN6OS2/c1-19-10-11-20(31)16-26(19)39-28(21-6-2-3-7-22(21)32)35-36-30(39)42-18-27-34-24(17-41-27)29(40)38-14-12-37(13-15-38)25-9-5-4-8-23(25)33/h2-11,16-17H,12-15,18H2,1H3
• InChIKey: RYBGSJYQIJIDGC-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 3909275) is [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)nnc1-c1ccccc1Cl.

What is the InChIKey of [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is RYBGSJYQIJIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6OS2/c1-19-10-11-20(31)16-26(19)39-28(21-6-2-3-7-22(21)32)35-36-30(39)42-18-27-34-24(17-41-27)29(40)38-14-12-37(13-15-38)25-9-5-4-8-23(25)33/h2-11,16-17H,12-15,18H2,1H3.

What are the key properties of [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 639.61 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3909275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).