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

C13H25N5S — CID 63700434

IUPAC4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C13H25N5S/c1-16(2)9-10-17(3)12-14-15-13(19)18(12)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,15,19)
InChIKeyVEPSNCVDQNWJDY-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.44
Rot. Bonds5

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

4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 63700434) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID63700434
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCN(C)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C13H25N5S/c1-16(2)9-10-17(3)12-14-15-13(19)18(12)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,15,19)
InChIKeyVEPSNCVDQNWJDY-UHFFFAOYSA-N
XLogP2.44
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione (CID 63700434) is 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is CN(C)CCN(C)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VEPSNCVDQNWJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-16(2)9-10-17(3)12-14-15-13(19)18(12)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,15,19).
What are the key properties of 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 283.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[2-(dimethylamino)ethyl-methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63700434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).