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

C7H14N4S — CID 29064890

IUPAC4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCn1cn[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-10(2)4-3-5-11-6-8-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)
InChIKeySRCFNCMVYYHKCL-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.89
Rot. Bonds4

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

4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 29064890) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID29064890
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCCn1cn[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-10(2)4-3-5-11-6-8-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)
InChIKeySRCFNCMVYYHKCL-UHFFFAOYSA-N
XLogP0.89
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.89
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-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione (CID 29064890) is 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is CN(C)CCCn1cn[nH]c1=S.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SRCFNCMVYYHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-10(2)4-3-5-11-6-8-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12).
What are the key properties of 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29064890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).