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

C13H23FN4S — CID 126447370

IUPAC(3R)-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-/m1/s1
InChIKeyXUTMHTUQQPSMOJ-LLVKDONJSA-N
MW286.42 g/mol
LogP2.51
Rot. Bonds7

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

(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126447370) has the molecular formula C13H23FN4S and a molecular weight of 286.42 g/mol. Its IUPAC name is (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126447370
Molecular FormulaC13H23FN4S
Molecular Weight286.42 g/mol
Exact Mass286.16
IUPAC Name(3R)-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-/m1/s1
InChIKeyXUTMHTUQQPSMOJ-LLVKDONJSA-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'}

Analyze (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine with MolForge

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Related Compounds

6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
CID 126440803
6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
CID 154906626
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 126426132
2-methyl-5-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 121496030
2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126428472
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126447370) is (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-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 (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is XUTMHTUQQPSMOJ-LLVKDONJSA-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-/m1/s1.
What are the key properties of (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3R)-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 (3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126447370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).