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

C18H15FN4O3S — CID 110339245

IUPAC4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1OCc1ccccc1F
InChIInChI=1S/C18H15FN4O3S/c1-25-15-8-4-6-12(9-21-23-16(24)10-20-22-18(23)27)17(15)26-11-13-5-2-3-7-14(13)19/h2-10H,11H2,1H3,(H,22,27)/b21-9+
InChIKeyWNVBAHQYCZNIRO-ZVBGSRNCSA-N
MW386.41 g/mol
LogP2.91
Rot. Bonds6

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

4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110339245) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110339245
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1OCc1ccccc1F
InChIInChI=1S/C18H15FN4O3S/c1-25-15-8-4-6-12(9-21-23-16(24)10-20-22-18(23)27)17(15)26-11-13-5-2-3-7-14(13)19/h2-10H,11H2,1H3,(H,22,27)/b21-9+
InChIKeyWNVBAHQYCZNIRO-ZVBGSRNCSA-N
XLogP2.91
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.91
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

5-bromo-4-[(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 42558341
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680932
(NE)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42302807
4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508042
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508055
N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 110339244
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
4-[(Z)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7710646
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110339245) is 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cccc(/C=N/n2c(=O)cn[nH]c2=S)c1OCc1ccccc1F.
What is the InChIKey of 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WNVBAHQYCZNIRO-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-25-15-8-4-6-12(9-21-23-16(24)10-20-22-18(23)27)17(15)26-11-13-5-2-3-7-14(13)19/h2-10H,11H2,1H3,(H,22,27)/b21-9+.
What are the key properties of 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 386.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110339245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).