3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one

C25H23N3OS — CID 4560261

IUPAC3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESCc1ccc(SC(c2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-19-12-14-22(15-13-19)30-25(21-10-6-3-7-11-21)23(16-28-18-26-17-27-28)24(29)20-8-4-2-5-9-20/h2-15,17-18,23,25H,16H2,1H3
InChIKeyGDETUBNMIJXRHY-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.62
Rot. Bonds8

About 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one

3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (PubChem CID 4560261) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
PubChem CID4560261
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESCc1ccc(SC(c2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3OS/c1-19-12-14-22(15-13-19)30-25(21-10-6-3-7-11-21)23(16-28-18-26-17-27-28)24(29)20-8-4-2-5-9-20/h2-15,17-18,23,25H,16H2,1H3
InChIKeyGDETUBNMIJXRHY-UHFFFAOYSA-N
XLogP5.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (CID 4560261) is 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is Cc1ccc(SC(c2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The InChIKey is GDETUBNMIJXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-19-12-14-22(15-13-19)30-25(21-10-6-3-7-11-21)23(16-28-18-26-17-27-28)24(29)20-8-4-2-5-9-20/h2-15,17-18,23,25H,16H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one has a molecular weight of 413.55 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-1,3-diphenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is sourced from PubChem (CID 4560261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).