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

C10H10N4OS — CID 71670317

IUPAC6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(N)c(-c2n[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C10H10N4OS/c1-5-2-3-7(11)6(4-5)8-9(15)12-10(16)14-13-8/h2-4H,11H2,1H3,(H2,12,14,15,16)
InChIKeyKQJNAAYYEPGSAW-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.39
Rot. Bonds1

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

6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 71670317) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID71670317
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(N)c(-c2n[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C10H10N4OS/c1-5-2-3-7(11)6(4-5)8-9(15)12-10(16)14-13-8/h2-4H,11H2,1H3,(H2,12,14,15,16)
InChIKeyKQJNAAYYEPGSAW-UHFFFAOYSA-N
XLogP1.39
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.39
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-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 71670317) is 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1ccc(N)c(-c2n[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is KQJNAAYYEPGSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-5-2-3-7(11)6(4-5)8-9(15)12-10(16)14-13-8/h2-4H,11H2,1H3,(H2,12,14,15,16).
What are the key properties of 6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2-amino-5-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 234.28 g/mol, XLogP of 1.39, 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-methylphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 71670317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).