1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine

C17H24N4S — CID 142573417

IUPAC1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C17H24N4S/c1-20-16(15-9-4-2-5-10-15)18-19-17(20)22-14-8-13-21-11-6-3-7-12-21/h2,4-5,9-10H,3,6-8,11-14H2,1H3
InChIKeyWIXHPSPVTDJXJR-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.45
Rot. Bonds6

About 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine

1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (PubChem CID 142573417) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
PubChem CID142573417
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C17H24N4S/c1-20-16(15-9-4-2-5-10-15)18-19-17(20)22-14-8-13-21-11-6-3-7-12-21/h2,4-5,9-10H,3,6-8,11-14H2,1H3
InChIKeyWIXHPSPVTDJXJR-UHFFFAOYSA-N
XLogP3.45
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]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-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The IUPAC name of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (CID 142573417) is 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.
What is the SMILES notation for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The canonical SMILES for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is Cn1c(SCCCN2CCCCC2)nnc1-c1ccccc1.
What is the InChIKey of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The InChIKey is WIXHPSPVTDJXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-20-16(15-9-4-2-5-10-15)18-19-17(20)22-14-8-13-21-11-6-3-7-12-21/h2,4-5,9-10H,3,6-8,11-14H2,1H3.
What are the key properties of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine has a molecular weight of 316.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is sourced from PubChem (CID 142573417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).