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

C10H8ClN3OS — CID 11470792

IUPAC6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-7-3-1-6(2-4-7)5-8-9(15)12-10(16)14-13-8/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyZQJQEUZXCSZUAW-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.07
Rot. Bonds2

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

6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 11470792) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID11470792
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3OS/c11-7-3-1-6(2-4-7)5-8-9(15)12-10(16)14-13-8/h1-4H,5H2,(H2,12,14,15,16)
InChIKeyZQJQEUZXCSZUAW-UHFFFAOYSA-N
XLogP2.07
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 11470792) is 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is ZQJQEUZXCSZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-7-3-1-6(2-4-7)5-8-9(15)12-10(16)14-13-8/h1-4H,5H2,(H2,12,14,15,16).
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 253.71 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 11470792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).