4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione

C9H18N4S — CID 61429104

IUPAC4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCN(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H18N4S/c1-7(2)5-6-12(3)8-10-11-9(14)13(8)4/h7H,5-6H2,1-4H3,(H,11,14)
InChIKeyVOAVINJNSJHLBJ-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.96
Rot. Bonds4

About 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione

4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 61429104) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID61429104
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCN(C)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H18N4S/c1-7(2)5-6-12(3)8-10-11-9(14)13(8)4/h7H,5-6H2,1-4H3,(H,11,14)
InChIKeyVOAVINJNSJHLBJ-UHFFFAOYSA-N
XLogP1.96
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Butyl-5-imino-1,2,4-triazolidine-3-thione
CID 3003877
5-amino-4-isobutyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 23737474
4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23459203
4-(3-methylbutyl)-1H-1,2,4-triazole-5-thione
CID 23459227
5-Amino-4-propyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 13285615
3-(diethylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 16767729
4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 16767773
3-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-methylamino]propanenitrile
CID 16767818
3-[butyl(methyl)amino]-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 16767869
3-[butyl(methyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 16767876
4-methyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 16767893
3-(dimethylamino)-4-[3-(dimethylamino)propyl]-1H-1,2,4-triazole-5-thione
CID 16767949

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione (CID 61429104) is 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione is CC(C)CCN(C)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VOAVINJNSJHLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-7(2)5-6-12(3)8-10-11-9(14)13(8)4/h7H,5-6H2,1-4H3,(H,11,14).
What are the key properties of 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61429104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).