5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one

C25H28F3N5OS — CID 46116882

IUPAC5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
SMILESCc1nnc(SCCCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1-c1ccccc1
InChIInChI=1S/C25H28F3N5OS/c1-19-29-30-24(33(19)21-9-3-2-4-10-21)35-17-6-5-12-23(34)32-15-13-31(14-16-32)22-11-7-8-20(18-22)25(26,27)28/h2-4,7-11,18H,5-6,12-17H2,1H3
InChIKeyKDQSUVJSWJLFRQ-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.21
Rot. Bonds8

About 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one

5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one (PubChem CID 46116882) has the molecular formula C25H28F3N5OS and a molecular weight of 503.59 g/mol. Its IUPAC name is 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
PubChem CID46116882
Molecular FormulaC25H28F3N5OS
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Name5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
SMILESCc1nnc(SCCCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1-c1ccccc1
InChIInChI=1S/C25H28F3N5OS/c1-19-29-30-24(33(19)21-9-3-2-4-10-21)35-17-6-5-12-23(34)32-15-13-31(14-16-32)22-11-7-8-20(18-22)25(26,27)28/h2-4,7-11,18H,5-6,12-17H2,1H3
InChIKeyKDQSUVJSWJLFRQ-UHFFFAOYSA-N
XLogP5.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one (CID 46116882) is 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one is Cc1nnc(SCCCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1-c1ccccc1.
What is the InChIKey of 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
The InChIKey is KDQSUVJSWJLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5OS/c1-19-29-30-24(33(19)21-9-3-2-4-10-21)35-17-6-5-12-23(34)32-15-13-31(14-16-32)22-11-7-8-20(18-22)25(26,27)28/h2-4,7-11,18H,5-6,12-17H2,1H3.
What are the key properties of 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one?
5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one has a molecular weight of 503.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 46116882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).