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

C10H7FN4OS — CID 112537901

IUPAC4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C10H7FN4OS/c11-8-3-1-2-7(4-8)5-13-15-9(16)6-12-14-10(15)17/h1-6H,(H,14,17)/b13-5-
InChIKeyWEPUVNFAXXEMMH-ACAGNQJTSA-N
MW250.26 g/mol
LogP1.32
Rot. Bonds2

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

4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 112537901) has the molecular formula C10H7FN4OS and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID112537901
Molecular FormulaC10H7FN4OS
Molecular Weight250.26 g/mol
Exact Mass250.03
IUPAC Name4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1/N=C\c1cccc(F)c1
InChIInChI=1S/C10H7FN4OS/c11-8-3-1-2-7(4-8)5-13-15-9(16)6-12-14-10(15)17/h1-6H,(H,14,17)/b13-5-
InChIKeyWEPUVNFAXXEMMH-ACAGNQJTSA-N
XLogP1.32
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.32
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-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(E)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6972742
4-[(Z)-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]benzoate
CID 6259063
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110336968
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178708

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 112537901) is 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1cn[nH]c(=S)n1/N=C\c1cccc(F)c1.
What is the InChIKey of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WEPUVNFAXXEMMH-ACAGNQJTSA-N. The full InChI is InChI=1S/C10H7FN4OS/c11-8-3-1-2-7(4-8)5-13-15-9(16)6-12-14-10(15)17/h1-6H,(H,14,17)/b13-5-.
What are the key properties of 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 250.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 112537901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).