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

C13H12N4OS — CID 110338043

IUPAC4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC/C(C=Nn1c(=O)cn[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-10(7-11-5-3-2-4-6-11)8-15-17-12(18)9-14-16-13(17)19/h2-9H,1H3,(H,16,19)/b10-7+,15-8?
InChIKeyPZIKYXYUYYZHRK-QRSPGJTOSA-N
MW272.33 g/mol
LogP2.24
Rot. Bonds3

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

4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110338043) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110338043
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESC/C(C=Nn1c(=O)cn[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-10(7-11-5-3-2-4-6-11)8-15-17-12(18)9-14-16-13(17)19/h2-9H,1H3,(H,16,19)/b10-7+,15-8?
InChIKeyPZIKYXYUYYZHRK-QRSPGJTOSA-N
XLogP2.24
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 ≤ 52.24
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

4-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-1,2,4-triazole-5-thione
CID 2792079
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537901
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6259063
4-[(E)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6972742
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110336968
6-amino-4-methyl-1-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]pyridin-2-one
CID 9024345
3-sulfanylidene-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507970
5-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 6391795

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110338043) is 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is C/C(C=Nn1c(=O)cn[nH]c1=S)=C\c1ccccc1.
What is the InChIKey of 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is PZIKYXYUYYZHRK-QRSPGJTOSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-10(7-11-5-3-2-4-6-11)8-15-17-12(18)9-14-16-13(17)19/h2-9H,1H3,(H,16,19)/b10-7+,15-8?.
What are the key properties of 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[[(E)-2-methyl-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 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110338043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).