1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

C25H21N3OS — CID 6414782

IUPAC1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H21N3OS/c1-17-13-14-18(2)21(15-17)22(29)16-30-25-26-23(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-15H,16H2,1-2H3
InChIKeyQIZQYASBDXWCCZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.80
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone

1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (PubChem CID 6414782) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
PubChem CID6414782
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H21N3OS/c1-17-13-14-18(2)21(15-17)22(29)16-30-25-26-23(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-15H,16H2,1-2H3
InChIKeyQIZQYASBDXWCCZ-UHFFFAOYSA-N
XLogP5.80
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (CID 6414782) is 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The InChIKey is QIZQYASBDXWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-17-13-14-18(2)21(15-17)22(29)16-30-25-26-23(19-9-5-3-6-10-19)24(27-28-25)20-11-7-4-8-12-20/h3-15H,16H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6414782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).