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

C13H24N4S — CID 3749998

IUPAC4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCC(c1n[nH]c(=S)n1C1CCCCC1)N(C)C
InChIInChI=1S/C13H24N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyNEOITBPWVCUMEC-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.46
Rot. Bonds4

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

4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3749998) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID3749998
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCC(c1n[nH]c(=S)n1C1CCCCC1)N(C)C
InChIInChI=1S/C13H24N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyNEOITBPWVCUMEC-UHFFFAOYSA-N
XLogP3.46
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.46
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-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (CID 3749998) is 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is CCC(c1n[nH]c(=S)n1C1CCCCC1)N(C)C.
What is the InChIKey of 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NEOITBPWVCUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-4-11(16(2)3)12-14-15-13(18)17(12)10-8-6-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[1-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3749998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).