(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

C13H23FN4S — CID 126447371

IUPAC(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCCCCF)nnc1[C@H]1CCCNC1
InChIInChI=1S/C13H23FN4S/c1-18-12(11-6-5-8-15-10-11)16-17-13(18)19-9-4-2-3-7-14/h11,15H,2-10H2,1H3/t11-/m0/s1
InChIKeyXUTMHTUQQPSMOJ-NSHDSACASA-N
MW286.42 g/mol
LogP2.51
Rot. Bonds7

About (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126447371) has the molecular formula C13H23FN4S and a molecular weight of 286.42 g/mol. Its IUPAC name is (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126447371
Molecular FormulaC13H23FN4S
Molecular Weight286.42 g/mol
Exact Mass286.16
IUPAC Name(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCCCCF)nnc1[C@H]1CCCNC1
InChIInChI=1S/C13H23FN4S/c1-18-12(11-6-5-8-15-10-11)16-17-13(18)19-9-4-2-3-7-14/h11,15H,2-10H2,1H3/t11-/m0/s1
InChIKeyXUTMHTUQQPSMOJ-NSHDSACASA-N
XLogP2.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126447371) is (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCCCCF)nnc1[C@H]1CCCNC1.
What is the InChIKey of (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is XUTMHTUQQPSMOJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H23FN4S/c1-18-12(11-6-5-8-15-10-11)16-17-13(18)19-9-4-2-3-7-14/h11,15H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 286.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126447371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).