5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one

C19H16N4O2S — CID 167855332

IUPAC5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)[nH]c1=O
InChIInChI=1S/C19H16N4O2S/c1-23-18(24)20-15(22-23)12-26-19-21-16(13-8-4-2-5-9-13)17(25-19)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,22,24)
InChIKeyWTMHGWRFZJXCST-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.72
Rot. Bonds5

About 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 167855332) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID167855332
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)[nH]c1=O
InChIInChI=1S/C19H16N4O2S/c1-23-18(24)20-15(22-23)12-26-19-21-16(13-8-4-2-5-9-13)17(25-19)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,22,24)
InChIKeyWTMHGWRFZJXCST-UHFFFAOYSA-N
XLogP3.72
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 167855332) is 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)[nH]c1=O.
What is the InChIKey of 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is WTMHGWRFZJXCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-23-18(24)20-15(22-23)12-26-19-21-16(13-8-4-2-5-9-13)17(25-19)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,22,24).
What are the key properties of 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 364.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 167855332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).