4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H6ClFN4OS — CID 7539530

IUPAC4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN4OS/c11-7-2-1-3-8(12)6(7)4-14-16-9(17)5-13-15-10(16)18/h1-5H,(H,15,18)/b14-4-
InChIKeyAEKOXPHNFYYCNV-CPSFFCFKSA-N
MW284.70 g/mol
LogP1.98
Rot. Bonds2

About 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7539530) has the molecular formula C10H6ClFN4OS and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7539530
Molecular FormulaC10H6ClFN4OS
Molecular Weight284.70 g/mol
Exact Mass283.99
IUPAC Name4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1cn[nH]c(=S)n1/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN4OS/c11-7-2-1-3-8(12)6(7)4-14-16-9(17)5-13-15-10(16)18/h1-5H,(H,15,18)/b14-4-
InChIKeyAEKOXPHNFYYCNV-CPSFFCFKSA-N
XLogP1.98
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7539530) is 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1cn[nH]c(=S)n1/N=C\c1c(F)cccc1Cl.
What is the InChIKey of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is AEKOXPHNFYYCNV-CPSFFCFKSA-N. The full InChI is InChI=1S/C10H6ClFN4OS/c11-7-2-1-3-8(12)6(7)4-14-16-9(17)5-13-15-10(16)18/h1-5H,(H,15,18)/b14-4-.
What are the key properties of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 284.70 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7539530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).