3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 115390190

IUPAC3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H19N3S/c1-6-10(4,5)8-11-12-9(14)13(8)7(2)3/h7H,6H2,1-5H3,(H,12,14)
InChIKeyGOTIMBBENMCCGB-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.21
Rot. Bonds3

About 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390190) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390190
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C10H19N3S/c1-6-10(4,5)8-11-12-9(14)13(8)7(2)3/h7H,6H2,1-5H3,(H,12,14)
InChIKeyGOTIMBBENMCCGB-UHFFFAOYSA-N
XLogP3.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63966437
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390047
4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106328806
3-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 112663347
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389787
3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424260

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390190) is 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCC(C)(C)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GOTIMBBENMCCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-6-10(4,5)8-11-12-9(14)13(8)7(2)3/h7H,6H2,1-5H3,(H,12,14).
What are the key properties of 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).