4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C13H19F3N4S — CID 121494822

IUPAC4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SCCC(F)(F)F)nnc1C1CCNCC1
InChIInChI=1S/C13H19F3N4S/c1-2-8-20-11(10-3-6-17-7-4-10)18-19-12(20)21-9-5-13(14,15)16/h2,10,17H,1,3-9H2
InChIKeyKMZSXNPXQQSITM-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine

4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 121494822) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID121494822
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC Name4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SCCC(F)(F)F)nnc1C1CCNCC1
InChIInChI=1S/C13H19F3N4S/c1-2-8-20-11(10-3-6-17-7-4-10)18-19-12(20)21-9-5-13(14,15)16/h2,10,17H,1,3-9H2
InChIKeyKMZSXNPXQQSITM-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]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 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 121494822) is 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine is C=CCn1c(SCCC(F)(F)F)nnc1C1CCNCC1.
What is the InChIKey of 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is KMZSXNPXQQSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c1-2-8-20-11(10-3-6-17-7-4-10)18-19-12(20)21-9-5-13(14,15)16/h2,10,17H,1,3-9H2.
What are the key properties of 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 320.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-prop-2-enyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 121494822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).