4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 165351003

IUPAC4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccc(OCC)cc2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-3-5-10-17-13(15-16-14(17)19)11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,19)
InChIKeyOUKJOGCYJXYGJQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.81
Rot. Bonds6

About 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165351003) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID165351003
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccc(OCC)cc2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-3-5-10-17-13(15-16-14(17)19)11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,19)
InChIKeyOUKJOGCYJXYGJQ-UHFFFAOYSA-N
XLogP3.81
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 78837427
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 30587937
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 165351003) is 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2ccc(OCC)cc2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OUKJOGCYJXYGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-5-10-17-13(15-16-14(17)19)11-6-8-12(9-7-11)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,16,19).
What are the key properties of 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).