1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine

C22H26N4S — CID 112777447

IUPAC1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCc1ccccc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C22H26N4S/c1-18-10-6-7-11-19(18)17-27-22-24-23-21(16-25-14-8-3-9-15-25)26(22)20-12-4-2-5-13-20/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyVERVYNLEDBEXHW-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.85
Rot. Bonds6

About 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine

1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 112777447) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID112777447
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCc1ccccc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C22H26N4S/c1-18-10-6-7-11-19(18)17-27-22-24-23-21(16-25-14-8-3-9-15-25)26(22)20-12-4-2-5-13-20/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyVERVYNLEDBEXHW-UHFFFAOYSA-N
XLogP4.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 55366085
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
7-methoxy-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41256912
5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 42424871
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 24604672
3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46645160
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 25393758

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 112777447) is 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is Cc1ccccc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is VERVYNLEDBEXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-18-10-6-7-11-19(18)17-27-22-24-23-21(16-25-14-8-3-9-15-25)26(22)20-12-4-2-5-13-20/h2,4-7,10-13H,3,8-9,14-17H2,1H3.
What are the key properties of 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 378.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 112777447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).