4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C9H7ClN4OS — CID 21422734

IUPAC4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C9H7ClN4OS/c10-6-3-1-2-5(4-6)7-8(15)14(11)9(16)13-12-7/h1-4H,11H2,(H,13,16)
InChIKeyUSLMZELCHBPHJC-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.34
Rot. Bonds1

About 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 21422734) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID21422734
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C9H7ClN4OS/c10-6-3-1-2-5(4-6)7-8(15)14(11)9(16)13-12-7/h1-4H,11H2,(H,13,16)
InChIKeyUSLMZELCHBPHJC-UHFFFAOYSA-N
XLogP1.34
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 21422734) is 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is USLMZELCHBPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c10-6-3-1-2-5(4-6)7-8(15)14(11)9(16)13-12-7/h1-4H,11H2,(H,13,16).
What are the key properties of 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 254.70 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 21422734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).