[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C31H27F3N6O2S2 — CID 4597742

About [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4597742) has the molecular formula C31H27F3N6O2S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 4597742
• Molecular Formula: C31H27F3N6O2S2
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.16
• IUPAC Name: [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)n2-c2ccccc2)c1
• InChI: InChI=1S/C31H27F3N6O2S2/c1-42-25-12-5-7-21(17-25)28-36-37-30(40(28)23-9-3-2-4-10-23)44-20-27-35-26(19-43-27)29(41)39-15-13-38(14-16-39)24-11-6-8-22(18-24)31(32,33)34/h2-12,17-19H,13-16,20H2,1H3
• InChIKey: BIUANRDSFJVOPD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4597742) is [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1cccc(-c2nnc(SCc3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)n2-c2ccccc2)c1.

What is the InChIKey of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is BIUANRDSFJVOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2S2/c1-42-25-12-5-7-21(17-25)28-36-37-30(40(28)23-9-3-2-4-10-23)44-20-27-35-26(19-43-27)29(41)39-15-13-38(14-16-39)24-11-6-8-22(18-24)31(32,33)34/h2-12,17-19H,13-16,20H2,1H3.

What are the key properties of [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 636.73 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4597742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).