3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

C17H15N3OS — CID 135471690

IUPAC3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H15N3OS/c1-12-7-5-6-10-14(12)11-22-17-18-16(21)15(19-20-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyNTPVWCMNPJQSSK-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.43
Rot. Bonds4

About 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135471690) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135471690
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H15N3OS/c1-12-7-5-6-10-14(12)11-22-17-18-16(21)15(19-20-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyNTPVWCMNPJQSSK-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-phenyl-3-prop-2-ynylsulfanyl-2H-1,2,4-triazin-5-one
CID 135420625
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-Benzylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one
CID 135430115
(5-Oxo-6-phenyl-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetic acid ethyl ester
CID 135412128
(Z)-5-benzyl-2-((E)-(1-phenylethylidene)hydrazono)thiazolidin-4-one
CID 135472832
6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135479640
(2Z)-5-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135509610
(2E)-2-[(2E)-(2-fluorobenzylidene)hydrazinylidene]-5-(2-methylbenzyl)-1,3-thiazolidin-4-one
CID 135438807
5-(4-Fluorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-methylphenyl)ethylidene]hydrazone}
CID 135473284
5-Phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135524350
6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135910107

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135471690) is 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is Cc1ccccc1CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is NTPVWCMNPJQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-7-5-6-10-14(12)11-22-17-18-16(21)15(19-20-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,20,21).
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 309.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135471690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).