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

C15H11FN4O2S — CID 9147033

IUPAC4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccccc3F)o2)c1=O
InChIInChI=1S/C15H11FN4O2S/c1-9-14(21)20(15(23)19-18-9)17-8-10-6-7-13(22-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,19,23)/b17-8-
InChIKeyCIIPJNIOAMLWQO-IUXPMGMMSA-N
MW330.34 g/mol
LogP2.89
Rot. Bonds3

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

4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 9147033) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID9147033
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccccc3F)o2)c1=O
InChIInChI=1S/C15H11FN4O2S/c1-9-14(21)20(15(23)19-18-9)17-8-10-6-7-13(22-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,19,23)/b17-8-
InChIKeyCIIPJNIOAMLWQO-IUXPMGMMSA-N
XLogP2.89
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 9147033) is 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccccc3F)o2)c1=O.
What is the InChIKey of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is CIIPJNIOAMLWQO-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c1-9-14(21)20(15(23)19-18-9)17-8-10-6-7-13(22-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,19,23)/b17-8-.
What are the key properties of 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 330.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 9147033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).