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

C8H17N5S — CID 16768189

IUPAC3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C8H17N5S/c1-11(2)5-6-13-7(12(3)4)9-10-8(13)14/h5-6H2,1-4H3,(H,10,14)
InChIKeyIHKOMKPOUVLVJJ-UHFFFAOYSA-N
MW215.33 g/mol
LogP0.57
Rot. Bonds4

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

3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 16768189) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID16768189
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)CCn1c(N(C)C)n[nH]c1=S
InChIInChI=1S/C8H17N5S/c1-11(2)5-6-13-7(12(3)4)9-10-8(13)14/h5-6H2,1-4H3,(H,10,14)
InChIKeyIHKOMKPOUVLVJJ-UHFFFAOYSA-N
XLogP0.57
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 50.57
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 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione (CID 16768189) is 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione is CN(C)CCn1c(N(C)C)n[nH]c1=S.
What is the InChIKey of 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IHKOMKPOUVLVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c1-11(2)5-6-13-7(12(3)4)9-10-8(13)14/h5-6H2,1-4H3,(H,10,14).
What are the key properties of 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 215.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).