4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C18H16N4O3S — CID 110337285

IUPAC4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-24-16-9-14(10-20-22-17(23)11-19-21-18(22)26)7-8-15(16)25-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,26)/b20-10+
InChIKeyGHCCOOPTALTXDI-KEBDBYFISA-N
MW368.42 g/mol
LogP2.77
Rot. Bonds6

About 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110337285) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110337285
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-24-16-9-14(10-20-22-17(23)11-19-21-18(22)26)7-8-15(16)25-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,26)/b20-10+
InChIKeyGHCCOOPTALTXDI-KEBDBYFISA-N
XLogP2.77
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
4-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537879
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
3-(3-chlorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879305
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6891933
4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110337285) is 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cc(/C=N/n2c(=O)cn[nH]c2=S)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GHCCOOPTALTXDI-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-24-16-9-14(10-20-22-17(23)11-19-21-18(22)26)7-8-15(16)25-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,26)/b20-10+.
What are the key properties of 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 368.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110337285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).