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

C16H28N4S — CID 43645373

IUPAC3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CCCCC1)C1CCCCCC1
InChIInChI=1S/C16H28N4S/c1-19(13-9-5-2-3-6-10-13)15-17-18-16(21)20(15)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3,(H,18,21)
InChIKeyYWFBQQMSTCXFNY-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.60
Rot. Bonds3

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

3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645373) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID43645373
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCN(c1n[nH]c(=S)n1C1CCCCC1)C1CCCCCC1
InChIInChI=1S/C16H28N4S/c1-19(13-9-5-2-3-6-10-13)15-17-18-16(21)20(15)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3,(H,18,21)
InChIKeyYWFBQQMSTCXFNY-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

4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
CID 63700434
3-[cyclopentyl(ethyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 43645575
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645667
4-cyclopentyl-3-[methyl(4-methylpentan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 55000431
4-cyclohexyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
CID 81061770
4-cyclopentyl-3-[2-methylpropyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 55000576
4-cyclopentyl-3-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-1,2,4-triazole-5-thione
CID 103190491
4-cyclohexyl-3-[3-(dimethylamino)propyl-ethylamino]-1H-1,2,4-triazole-5-thione
CID 102995871
4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63954003
4-cyclohexyl-3-[pentyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 63409260
4-cyclopropyl-3-[methyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645274

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 43645373) is 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is CN(c1n[nH]c(=S)n1C1CCCCC1)C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YWFBQQMSTCXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-19(13-9-5-2-3-6-10-13)15-17-18-16(21)20(15)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3,(H,18,21).
What are the key properties of 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[cycloheptyl(methyl)amino]-4-cyclohexyl-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 3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).