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

C10H18N4S — CID 83892612

IUPAC4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
SMILESCNCc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C10H18N4S/c1-11-7-9-12-13-10(15)14(9)8-5-3-2-4-6-8/h8,11H,2-7H2,1H3,(H,13,15)
InChIKeyCUWSTINQWKCXFV-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.17
Rot. Bonds3

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

4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83892612) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
PubChem CID83892612
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
SMILESCNCc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C10H18N4S/c1-11-7-9-12-13-10(15)14(9)8-5-3-2-4-6-8/h8,11H,2-7H2,1H3,(H,13,15)
InChIKeyCUWSTINQWKCXFV-UHFFFAOYSA-N
XLogP2.17
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 27261286
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99123287
4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
CID 63700434
4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 22696377
3-[cycloheptyl(methyl)amino]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 43645373
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012
4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645667
4-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 65470328
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390275

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione (CID 83892612) is 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione is CNCc1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CUWSTINQWKCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-11-7-9-12-13-10(15)14(9)8-5-3-2-4-6-8/h8,11H,2-7H2,1H3,(H,13,15).
What are the key properties of 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83892612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).