6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C13H12N4OS — CID 6870259

IUPAC6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C13H12N4OS/c1-10-12(18)17(13(19)16-15-10)14-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,19)/b8-5+,14-9+
InChIKeyGLYBEFLBGZAGKM-KBEUXKDCSA-N
MW272.33 g/mol
LogP2.16
Rot. Bonds3

About 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6870259) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6870259
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C13H12N4OS/c1-10-12(18)17(13(19)16-15-10)14-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,19)/b8-5+,14-9+
InChIKeyGLYBEFLBGZAGKM-KBEUXKDCSA-N
XLogP2.16
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5336615
4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 2825638
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5716601
4-[(E)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9584715
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250
4-amino-6-benzyl-3-mercapto-1,2,4-triazin-5(4H)-one
CID 13786044
3-Fluorobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135444130
3-[(2E)-2-(4-fluorobenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5-ol
CID 135454379
3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135736483
13-Diacetyl-1-[(E)-(phenylmethylidene)amino]thiourea
CID 9562811

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6870259) is 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O.
What is the InChIKey of 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GLYBEFLBGZAGKM-KBEUXKDCSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-10-12(18)17(13(19)16-15-10)14-9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,19)/b8-5+,14-9+.
What are the key properties of 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 272.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6870259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).