propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate

C13H14N4O2S — CID 23412137

IUPACpropyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2cn[nH]c(=S)n2)cc1
InChIInChI=1S/C13H14N4O2S/c1-2-7-19-12(18)9-3-5-10(6-4-9)15-11-8-14-17-13(20)16-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17,20)
InChIKeyWEJKPJWMLMFRNS-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.84
Rot. Bonds5

About propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate

propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate (PubChem CID 23412137) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
PubChem CID23412137
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Namepropyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2cn[nH]c(=S)n2)cc1
InChIInChI=1S/C13H14N4O2S/c1-2-7-19-12(18)9-3-5-10(6-4-9)15-11-8-14-17-13(20)16-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17,20)
InChIKeyWEJKPJWMLMFRNS-UHFFFAOYSA-N
XLogP2.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate with MolForge

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Related Compounds

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propyl 4-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 82066170
propyl 4-(3-methylbut-2-enoylamino)benzoate
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CID 54902867
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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The IUPAC name of propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate (CID 23412137) is propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2cn[nH]c(=S)n2)cc1.
What is the InChIKey of propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
The InChIKey is WEJKPJWMLMFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-7-19-12(18)9-3-5-10(6-4-9)15-11-8-14-17-13(20)16-11/h3-6,8H,2,7H2,1H3,(H2,15,16,17,20).
What are the key properties of propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate?
propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate has a molecular weight of 290.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate is sourced from PubChem (CID 23412137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).