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

C10H18N4S — CID 43424267

IUPAC4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C10H18N4S/c1-13(2)9-11-12-10(15)14(9)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyZOGAQBLSQZSNFD-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.51
Rot. Bonds2

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

4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione (PubChem CID 43424267) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione
PubChem CID43424267
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C10H18N4S/c1-13(2)9-11-12-10(15)14(9)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,12,15)
InChIKeyZOGAQBLSQZSNFD-UHFFFAOYSA-N
XLogP2.51
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione (CID 43424267) is 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione is CN(C)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZOGAQBLSQZSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-13(2)9-11-12-10(15)14(9)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,12,15).
What are the key properties of 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(dimethylamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).