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

C29H23ClF3N7OS2 — CID 3455837

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

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3455837) has the molecular formula C29H23ClF3N7OS2 and a molecular weight of 642.13 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 3455837
• Molecular Formula: C29H23ClF3N7OS2
• Molecular Weight: 642.13 g/mol
• Exact Mass: 641.10
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C29H23ClF3N7OS2/c30-21-6-2-7-22(15-21)38-10-12-39(13-11-38)27(41)24-17-42-25(35-24)18-43-28-37-36-26(19-4-3-9-34-16-19)40(28)23-8-1-5-20(14-23)29(31,32)33/h1-9,14-17H,10-13,18H2
• InChIKey: RFBIWKYZBWZKMX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 80.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.13
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3455837) is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2cccc(Cl)c2)CC1.

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

The InChIKey is RFBIWKYZBWZKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N7OS2/c30-21-6-2-7-22(15-21)38-10-12-39(13-11-38)27(41)24-17-42-25(35-24)18-43-28-37-36-26(19-4-3-9-34-16-19)40(28)23-8-1-5-20(14-23)29(31,32)33/h1-9,14-17H,10-13,18H2.

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

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 642.13 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).