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

C10H9ClN4OS — CID 10492168

IUPAC4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,12H2,(H,14,17)
InChIKeyTVUAJPJNFDFORH-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.26
Rot. Bonds2

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

4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 10492168) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID10492168
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,12H2,(H,14,17)
InChIKeyTVUAJPJNFDFORH-UHFFFAOYSA-N
XLogP1.26
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.26
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-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 10492168) is 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is TVUAJPJNFDFORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)5-8-9(16)15(12)10(17)14-13-8/h1-4H,5,12H2,(H,14,17).
What are the key properties of 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 268.73 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 10492168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).