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

C12H13N3O2S — CID 82554292

IUPAC6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-2-7-17-9-5-3-8(4-6-9)10-11(16)13-12(18)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,18)
InChIKeyKCQSASHRKSWSJD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.28
Rot. Bonds4

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

6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 82554292) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID82554292
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-2-7-17-9-5-3-8(4-6-9)10-11(16)13-12(18)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,18)
InChIKeyKCQSASHRKSWSJD-UHFFFAOYSA-N
XLogP2.28
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713218
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
N-[[5-methyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54851106
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
6-(4-propoxyphenyl)-1H-pyridin-2-one
CID 103695252
4-hydroxy-5-methyl-2-(4-propoxyphenyl)-1H-pyrimidin-6-one
CID 46734906
2-methyl-4-(4-propoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82301600
4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione
CID 176740819
[3-(4-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 54850926
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857977
4-(4-ethoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691863

Frequently Asked Questions

What is the IUPAC name of 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 82554292) is 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCOc1ccc(-c2n[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is KCQSASHRKSWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-7-17-9-5-3-8(4-6-9)10-11(16)13-12(18)15-14-10/h3-6H,2,7H2,1H3,(H2,13,15,16,18).
What are the key properties of 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 263.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 82554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).