3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine

C22H25FN4S — CID 45181789

IUPAC3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4S/c1-26-21(24-25-22(26)28-16-18-6-3-2-4-7-18)19-8-5-13-27(15-19)14-17-9-11-20(23)12-10-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3
InChIKeySISGGTJXQMTXTE-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.63
Rot. Bonds6

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

3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine (PubChem CID 45181789) has the molecular formula C22H25FN4S and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
PubChem CID45181789
Molecular FormulaC22H25FN4S
Molecular Weight396.54 g/mol
Exact Mass396.18
IUPAC Name3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
SMILESCn1c(SCc2ccccc2)nnc1C1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4S/c1-26-21(24-25-22(26)28-16-18-6-3-2-4-7-18)19-8-5-13-27(15-19)14-17-9-11-20(23)12-10-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3
InChIKeySISGGTJXQMTXTE-UHFFFAOYSA-N
XLogP4.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 26344569
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747
N-(1,3-benzodioxol-5-yl)-2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 6489376
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 6489325
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine?
The IUPAC name of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine (CID 45181789) is 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine?
The canonical SMILES for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine is Cn1c(SCc2ccccc2)nnc1C1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine?
The InChIKey is SISGGTJXQMTXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4S/c1-26-21(24-25-22(26)28-16-18-6-3-2-4-7-18)19-8-5-13-27(15-19)14-17-9-11-20(23)12-10-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3.
What are the key properties of 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine?
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine has a molecular weight of 396.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 45181789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).