3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione

C12H22N4S — CID 43645509

IUPAC3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1CC)C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-3-15(10-8-6-5-7-9-10)11-13-14-12(17)16(11)4-2/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyBQVODNQSOGLMJA-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.12
Rot. Bonds4

About 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645509) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID43645509
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1CC)C1CCCCC1
InChIInChI=1S/C12H22N4S/c1-3-15(10-8-6-5-7-9-10)11-13-14-12(17)16(11)4-2/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyBQVODNQSOGLMJA-UHFFFAOYSA-N
XLogP3.12
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.12
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-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 43645575
4-ethyl-3-[methyl-(2-methylcyclohexyl)amino]-1H-1,2,4-triazole-5-thione
CID 55004947
4-ethyl-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 79318804
4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 43645373
3-(dipropylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424322
4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
CID 102995871
4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645667
4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 63318050
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363
4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63954003

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 43645509) is 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione is CCN(c1n[nH]c(=S)n1CC)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BQVODNQSOGLMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-15(10-8-6-5-7-9-10)11-13-14-12(17)16(11)4-2/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(ethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).