4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C21H22N4O3S — CID 110338984

IUPAC4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-27-19-11-16(12-22-25-20(26)15(3)23-24-21(25)29)9-10-18(19)28-13-17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,29)/b22-12-
InChIKeyVLWIVOVMAGJTRP-UUYOSTAYSA-N
MW410.50 g/mol
LogP3.78
Rot. Bonds7

About 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110338984) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110338984
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3S/c1-4-27-19-11-16(12-22-25-20(26)15(3)23-24-21(25)29)9-10-18(19)28-13-17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,29)/b22-12-
InChIKeyVLWIVOVMAGJTRP-UUYOSTAYSA-N
XLogP3.78
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.78
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-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110338989
3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110338990
4-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341560
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6894399
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519294
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519547
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110338984) is 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccccc1C.
What is the InChIKey of 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is VLWIVOVMAGJTRP-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-27-19-11-16(12-22-25-20(26)15(3)23-24-21(25)29)9-10-18(19)28-13-17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,29)/b22-12-.
What are the key properties of 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 410.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110338984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).