3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane

C6H13N3S — CID 143798794

IUPAC3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.Cc1n[nH]c(=S)n1C
InChIInChI=1S/C4H7N3S.C2H6/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);1-2H3
InChIKeyFMXXBUVTWSRVDA-UHFFFAOYSA-N
MW159.26 g/mol
LogP1.81
Rot. Bonds

About 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane

3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane (PubChem CID 143798794) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane.

Molecular Properties

Compound Name3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
PubChem CID143798794
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.Cc1n[nH]c(=S)n1C
InChIInChI=1S/C4H7N3S.C2H6/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);1-2H3
InChIKeyFMXXBUVTWSRVDA-UHFFFAOYSA-N
XLogP1.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184
4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 59755600
3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 59755573
3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 130679098
3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 45086158
3,4-dimethyl-1H-1,2,4-triazol-5-one;molecular iodine
CID 159834049
4-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 86181492
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 62931950
4-methyl-3-[methyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
CID 43645496
4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 64597597
4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 115407727

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane?
The IUPAC name of 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane (CID 143798794) is 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane.
What is the SMILES notation for 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane?
The canonical SMILES for 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane is CC.Cc1n[nH]c(=S)n1C.
What is the InChIKey of 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane?
The InChIKey is FMXXBUVTWSRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S.C2H6/c1-3-5-6-4(8)7(3)2;1-2/h1-2H3,(H,6,8);1-2H3.
What are the key properties of 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane?
3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane has a molecular weight of 159.26 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-1,2,4-triazole-5-thione;ethane is sourced from PubChem (CID 143798794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).