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

C26H25N3OS — CID 4578322

IUPAC3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESCc1ccc(SC(c2ccc(C)cc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3OS/c1-19-8-12-22(13-9-19)26(31-23-14-10-20(2)11-15-23)24(16-29-18-27-17-28-29)25(30)21-6-4-3-5-7-21/h3-15,17-18,24,26H,16H2,1-2H3
InChIKeyAXPPVMHDDFLJTO-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.93
Rot. Bonds8

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

3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (PubChem CID 4578322) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
PubChem CID4578322
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESCc1ccc(SC(c2ccc(C)cc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3OS/c1-19-8-12-22(13-9-19)26(31-23-14-10-20(2)11-15-23)24(16-29-18-27-17-28-29)25(30)21-6-4-3-5-7-21/h3-15,17-18,24,26H,16H2,1-2H3
InChIKeyAXPPVMHDDFLJTO-UHFFFAOYSA-N
XLogP5.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (CID 4578322) is 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is Cc1ccc(SC(c2ccc(C)cc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The InChIKey is AXPPVMHDDFLJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-19-8-12-22(13-9-19)26(31-23-14-10-20(2)11-15-23)24(16-29-18-27-17-28-29)25(30)21-6-4-3-5-7-21/h3-15,17-18,24,26H,16H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one has a molecular weight of 427.57 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-1-phenyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is sourced from PubChem (CID 4578322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).