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

C11H11N3OS — CID 135509367

IUPAC3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1cccc(CSc2nncc(=O)[nH]2)c1
InChIInChI=1S/C11H11N3OS/c1-8-3-2-4-9(5-8)7-16-11-13-10(15)6-12-14-11/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyCQPVMRYRSRDNHE-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.77
Rot. Bonds3

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

3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135509367) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135509367
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1cccc(CSc2nncc(=O)[nH]2)c1
InChIInChI=1S/C11H11N3OS/c1-8-3-2-4-9(5-8)7-16-11-13-10(15)6-12-14-11/h2-6H,7H2,1H3,(H,13,14,15)
InChIKeyCQPVMRYRSRDNHE-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-((3-methylbenzyl)thio)pyrimidin-2(1H)-one
CID 16822713
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
Benzaldehyde, (4,5-dihydro-5-methyl-4-oxo-2-thiazolyl)hydrazone
CID 135438845
3-[(2-phenylethyl)thio]-1,2,4-triazin-5(4H)-one
CID 135485459
4-Fluorobenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-YL)hydrazone
CID 135631924
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
2-[2-(2-Methylbenzylidene)hydrazono]-1,3-thiazinan-4-one
CID 135544961
3-[(3,5-dimethylbenzyl)thio]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135459265
6-Methyl-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5(2H)-one
CID 135472819
(2E)-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135536623
3-Methylbenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135547320
(2E)-2-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135628899

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135509367) is 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1cccc(CSc2nncc(=O)[nH]2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CQPVMRYRSRDNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8-3-2-4-9(5-8)7-16-11-13-10(15)6-12-14-11/h2-6H,7H2,1H3,(H,13,14,15).
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).