3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide

C15H20N4O2S — CID 30789698

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(-c2ccc(OCC)cc2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S/c1-3-16-13(20)9-10-19-14(17-18-15(19)22)11-5-7-12(8-6-11)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,22)
InChIKeyVPUSAOGKBUMXSE-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.53
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide (PubChem CID 30789698) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
PubChem CID30789698
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(-c2ccc(OCC)cc2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S/c1-3-16-13(20)9-10-19-14(17-18-15(19)22)11-5-7-12(8-6-11)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,22)
InChIKeyVPUSAOGKBUMXSE-UHFFFAOYSA-N
XLogP2.53
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide (CID 30789698) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(-c2ccc(OCC)cc2)n[nH]c1=S.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide?
The InChIKey is VPUSAOGKBUMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-16-13(20)9-10-19-14(17-18-15(19)22)11-5-7-12(8-6-11)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,22).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide has a molecular weight of 320.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide is sourced from PubChem (CID 30789698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).