3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C23H23N5S — CID 46678753

IUPAC3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)c1ccccc1-n1c(SCCc2ccncc2)nnc1-c1cccnc1
InChIInChI=1S/C23H23N5S/c1-17(2)20-7-3-4-8-21(20)28-22(19-6-5-12-25-16-19)26-27-23(28)29-15-11-18-9-13-24-14-10-18/h3-10,12-14,16-17H,11,15H2,1-2H3
InChIKeyYXCWKKPLNWMDFG-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.18
Rot. Bonds7

About 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 46678753) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID46678753
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCC(C)c1ccccc1-n1c(SCCc2ccncc2)nnc1-c1cccnc1
InChIInChI=1S/C23H23N5S/c1-17(2)20-7-3-4-8-21(20)28-22(19-6-5-12-25-16-19)26-27-23(28)29-15-11-18-9-13-24-14-10-18/h3-10,12-14,16-17H,11,15H2,1-2H3
InChIKeyYXCWKKPLNWMDFG-UHFFFAOYSA-N
XLogP5.18
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112796180
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
1-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3423474
(2R)-N-carbamoyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2082474
1-(difluoromethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625040
1-(4-methylpiperidin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526619
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119154

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 46678753) is 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is CC(C)c1ccccc1-n1c(SCCc2ccncc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YXCWKKPLNWMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-17(2)20-7-3-4-8-21(20)28-22(19-6-5-12-25-16-19)26-27-23(28)29-15-11-18-9-13-24-14-10-18/h3-10,12-14,16-17H,11,15H2,1-2H3.
What are the key properties of 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 401.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-ylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 46678753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).