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

C9H7BrN4OS — CID 715213

IUPAC6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H7BrN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16)
InChIKeyRXMLNKSIEKWJSK-UHFFFAOYSA-N
MW299.15 g/mol
LogP1.84
Rot. Bonds1

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

6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 715213) has the molecular formula C9H7BrN4OS and a molecular weight of 299.15 g/mol. Its IUPAC name is 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID715213
Molecular FormulaC9H7BrN4OS
Molecular Weight299.15 g/mol
Exact Mass297.95
IUPAC Name6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H7BrN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16)
InChIKeyRXMLNKSIEKWJSK-UHFFFAOYSA-N
XLogP1.84
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 715213) is 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nc1ccc(Br)cc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is RXMLNKSIEKWJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3H,11H2,(H2,12,14,15,16).
What are the key properties of 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 299.15 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 715213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).