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

C18H16N4O2S — CID 110507703

IUPAC6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccccc2COc2ccccc2)c1=O
InChIInChI=1S/C18H16N4O2S/c1-13-17(23)22(18(25)21-20-13)19-11-14-7-5-6-8-15(14)12-24-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,21,25)/b19-11-
InChIKeyYKDQCELEVZQZRB-ODLFYWEKSA-N
MW352.42 g/mol
LogP3.07
Rot. Bonds5

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

6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110507703) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110507703
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccccc2COc2ccccc2)c1=O
InChIInChI=1S/C18H16N4O2S/c1-13-17(23)22(18(25)21-20-13)19-11-14-7-5-6-8-15(14)12-24-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,21,25)/b19-11-
InChIKeyYKDQCELEVZQZRB-ODLFYWEKSA-N
XLogP3.07
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519126
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338984
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135433849
4-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341560
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110507703) is 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2ccccc2COc2ccccc2)c1=O.
What is the InChIKey of 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is YKDQCELEVZQZRB-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-13-17(23)22(18(25)21-20-13)19-11-14-7-5-6-8-15(14)12-24-16-9-3-2-4-10-16/h2-11H,12H2,1H3,(H,21,25)/b19-11-.
What are the key properties of 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 352.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110507703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).