4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione

C16H28N4S — CID 104691211

IUPAC4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1CCCCCN1c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C16H28N4S/c1-2-13-9-7-4-8-12-19(13)15-17-18-16(21)20(15)14-10-5-3-6-11-14/h13-14H,2-12H2,1H3,(H,18,21)
InChIKeyXRUKLOHPAOMVQS-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.60
Rot. Bonds3

About 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 104691211) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID104691211
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1CCCCCN1c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C16H28N4S/c1-2-13-9-7-4-8-12-19(13)15-17-18-16(21)20(15)14-10-5-3-6-11-14/h13-14H,2-12H2,1H3,(H,18,21)
InChIKeyXRUKLOHPAOMVQS-UHFFFAOYSA-N
XLogP4.60
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.60
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

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4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
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CID 43645264
4-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1H-1,2,4-triazole-5-thione
CID 79311158
4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 27261286
3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 63159233
4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645547
4-cyclopentyl-3-(1-oxo-1,4-thiazinan-4-yl)-1H-1,2,4-triazole-5-thione
CID 54977021
4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63954003
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
CID 83892612
4-cyclopentyl-3-(3-methoxypiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 102965929

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione (CID 104691211) is 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione is CCC1CCCCCN1c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XRUKLOHPAOMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-2-13-9-7-4-8-12-19(13)15-17-18-16(21)20(15)14-10-5-3-6-11-14/h13-14H,2-12H2,1H3,(H,18,21).
What are the key properties of 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 308.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104691211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).