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

C9H7ClN4OS — CID 7060853

IUPAC4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C9H7ClN4OS/c10-6-3-1-5(2-4-6)7-8(15)14(11)9(16)13-12-7/h1-4H,11H2,(H,13,16)
InChIKeyFWDCEHMPUOLPPH-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.34
Rot. Bonds1

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

4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7060853) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7060853
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C9H7ClN4OS/c10-6-3-1-5(2-4-6)7-8(15)14(11)9(16)13-12-7/h1-4H,11H2,(H,13,16)
InChIKeyFWDCEHMPUOLPPH-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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Related Compounds

6-Phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
CID 732514
4-Amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4H)-one
CID 4096251
6-(3,4-Dichloro-benzyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
CID 2367273
6-(4-Chlorophenyl)-3-thioxo-3,4-dihydro-1,2,4-tri-azin-5(2h)-one
CID 2818538
4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 2825638
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5716601
4-[(E)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9584715
4-(Diacetylmethyleneamino)-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazine-5(4h)-one
CID 15311343
4-Amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2h)-one
CID 15421349
6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
CID 10492168
4-amino-6-benzyl-3-mercapto-1,2,4-triazin-5(4H)-one
CID 13786044
1,2,4-Triazin-5(2H)-one, 3,4-dihydro-4-nitroso-6-phenyl-3-thioxo-
CID 11345331

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7060853) is 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is FWDCEHMPUOLPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c10-6-3-1-5(2-4-6)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-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(4-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-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7060853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).