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

C26H23N3OS — CID 6412349

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1C
InChIInChI=1S/C26H23N3OS/c1-17-14-19(3)22(15-18(17)2)23(30)16-31-26-27-24(20-10-6-4-7-11-20)25(28-29-26)21-12-8-5-9-13-21/h4-15H,16H2,1-3H3
InChIKeyYVOJFTZWOXOLRS-UHFFFAOYSA-N
MW425.56 g/mol
LogP6.11
Rot. Bonds6

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 6412349) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID6412349
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1C
InChIInChI=1S/C26H23N3OS/c1-17-14-19(3)22(15-18(17)2)23(30)16-31-26-27-24(20-10-6-4-7-11-20)25(28-29-26)21-12-8-5-9-13-21/h4-15H,16H2,1-3H3
InChIKeyYVOJFTZWOXOLRS-UHFFFAOYSA-N
XLogP6.11
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 6412349) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is YVOJFTZWOXOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-17-14-19(3)22(15-18(17)2)23(30)16-31-26-27-24(20-10-6-4-7-11-20)25(28-29-26)21-12-8-5-9-13-21/h4-15H,16H2,1-3H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 425.56 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 6412349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).