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

C12H21FN4S — CID 126444989

IUPAC(3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCCCF)nnc1[C@H]1CCCNC1
InChIInChI=1S/C12H21FN4S/c1-17-11(10-5-4-7-14-9-10)15-16-12(17)18-8-3-2-6-13/h10,14H,2-9H2,1H3/t10-/m0/s1
InChIKeyYPVPYBXLKFBJJE-JTQLQIEISA-N
MW272.39 g/mol
LogP2.12
Rot. Bonds6

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

(3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126444989) has the molecular formula C12H21FN4S and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126444989
Molecular FormulaC12H21FN4S
Molecular Weight272.39 g/mol
Exact Mass272.15
IUPAC Name(3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCCCCF)nnc1[C@H]1CCCNC1
InChIInChI=1S/C12H21FN4S/c1-17-11(10-5-4-7-14-9-10)15-16-12(17)18-8-3-2-6-13/h10,14H,2-9H2,1H3/t10-/m0/s1
InChIKeyYPVPYBXLKFBJJE-JTQLQIEISA-N
XLogP2.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.12
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-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126444989) is (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is Cn1c(SCCCCF)nnc1[C@H]1CCCNC1.
What is the InChIKey of (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is YPVPYBXLKFBJJE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21FN4S/c1-17-11(10-5-4-7-14-9-10)15-16-12(17)18-8-3-2-6-13/h10,14H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 272.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(4-fluorobutylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126444989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).