3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C11H20N4S — CID 43424246

IUPAC3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C11H20N4S/c1-2-15-10(12-13-11(15)16)14-8-6-4-3-5-7-9-14/h2-9H2,1H3,(H,13,16)
InChIKeyBDRKJMHFPJWTBE-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.73
Rot. Bonds2

About 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424246) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID43424246
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C11H20N4S/c1-2-15-10(12-13-11(15)16)14-8-6-4-3-5-7-9-14/h2-9H2,1H3,(H,13,16)
InChIKeyBDRKJMHFPJWTBE-UHFFFAOYSA-N
XLogP2.73
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.73
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-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 63159186
4-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63635001
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55158404
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 43424246) is 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(N2CCCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BDRKJMHFPJWTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-2-15-10(12-13-11(15)16)14-8-6-4-3-5-7-9-14/h2-9H2,1H3,(H,13,16).
What are the key properties of 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).