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

C15H22F2N4S — CID 121495355

IUPAC4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SCCC2CC2(F)F)nnc1C1CCNCC1
InChIInChI=1S/C15H22F2N4S/c1-2-8-21-13(11-3-6-18-7-4-11)19-20-14(21)22-9-5-12-10-15(12,16)17/h2,11-12,18H,1,3-10H2
InChIKeyALXLZQNWJBBDMI-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.07
Rot. Bonds7

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

4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 121495355) has the molecular formula C15H22F2N4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
PubChem CID121495355
Molecular FormulaC15H22F2N4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
SMILESC=CCn1c(SCCC2CC2(F)F)nnc1C1CCNCC1
InChIInChI=1S/C15H22F2N4S/c1-2-8-21-13(11-3-6-18-7-4-11)19-20-14(21)22-9-5-12-10-15(12,16)17/h2,11-12,18H,1,3-10H2
InChIKeyALXLZQNWJBBDMI-UHFFFAOYSA-N
XLogP3.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine (CID 121495355) is 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine is C=CCn1c(SCCC2CC2(F)F)nnc1C1CCNCC1.
What is the InChIKey of 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is ALXLZQNWJBBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4S/c1-2-8-21-13(11-3-6-18-7-4-11)19-20-14(21)22-9-5-12-10-15(12,16)17/h2,11-12,18H,1,3-10H2.
What are the key properties of 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine?
4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 328.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 121495355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).