1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine

C20H25F3N8S — CID 42426385

IUPAC1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCCn1nnnc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N8S/c1-2-10-30-18(25-27-28-30)14-32-19-26-24-17(13-29-11-6-3-7-12-29)31(19)16-9-5-4-8-15(16)20(21,22)23/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyURFBSYVYQRQTEQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.96
Rot. Bonds8

About 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine

1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 42426385) has the molecular formula C20H25F3N8S and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID42426385
Molecular FormulaC20H25F3N8S
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCCCn1nnnc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H25F3N8S/c1-2-10-30-18(25-27-28-30)14-32-19-26-24-17(13-29-11-6-3-7-12-29)31(19)16-9-5-4-8-15(16)20(21,22)23/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyURFBSYVYQRQTEQ-UHFFFAOYSA-N
XLogP3.96
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 42426385) is 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine is CCCn1nnnc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is URFBSYVYQRQTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8S/c1-2-10-30-18(25-27-28-30)14-32-19-26-24-17(13-29-11-6-3-7-12-29)31(19)16-9-5-4-8-15(16)20(21,22)23/h4-5,8-9H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 466.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 42426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).