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

C12H14N4O2S — CID 98713218

IUPAC4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2n[nH]c(=S)n(N)c2=O)cc1
InChIInChI=1S/C12H14N4O2S/c1-2-7-18-9-5-3-8(4-6-9)10-11(17)16(13)12(19)15-14-10/h3-6H,2,7,13H2,1H3,(H,15,19)
InChIKeyGQNWKCDUVSREBK-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.47
Rot. Bonds4

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

4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 98713218) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID98713218
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2n[nH]c(=S)n(N)c2=O)cc1
InChIInChI=1S/C12H14N4O2S/c1-2-7-18-9-5-3-8(4-6-9)10-11(17)16(13)12(19)15-14-10/h3-6H,2,7,13H2,1H3,(H,15,19)
InChIKeyGQNWKCDUVSREBK-UHFFFAOYSA-N
XLogP1.47
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554292
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
N-[[5-methyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54851106
4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 62329532
1-ethyl-3-(4-propoxyphenyl)pyrazol-4-amine
CID 83216682
3-amino-4-(4-propoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485027
4-(4-methylpiperazin-1-yl)-3-(4-pentoxyphenyl)-1H-pyridazin-6-one
CID 51057876
[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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 98713218) is 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCOc1ccc(-c2n[nH]c(=S)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GQNWKCDUVSREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-7-18-9-5-3-8(4-6-9)10-11(17)16(13)12(19)15-14-10/h3-6H,2,7,13H2,1H3,(H,15,19).
What are the key properties of 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 278.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 98713218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).