5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione

C13H17N3S — CID 95458190

IUPAC5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(CCCc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-2-10-6-8-11(9-7-10)4-3-5-12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyJIINOLGCTKOGNY-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.20
Rot. Bonds5

About 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 95458190) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID95458190
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(CCCc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-2-10-6-8-11(9-7-10)4-3-5-12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyJIINOLGCTKOGNY-UHFFFAOYSA-N
XLogP3.20
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[3-(4-ethylphenyl)propyl]benzene;methanamine
CID 91443625
1-ethyl-4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]benzene
CID 102370536
1-ethyl-4-octacosylbenzene
CID 175218304
5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 23471495
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
CID 142424158
1-ethyl-4-(4-methoxybutyl)benzene
CID 143010325
ethane;2-[2-(4-ethylphenyl)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 145305521
1-ethyl-4-methanidylbenzene;zinc;hydrobromide
CID 87072748
1-ethyl-4-hex-5-ynylbenzene
CID 90962288

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 95458190) is 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is CCc1ccc(CCCc2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JIINOLGCTKOGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-10-6-8-11(9-7-10)4-3-5-12-14-13(17)16-15-12/h6-9H,2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 247.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 95458190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).