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

C11H21N3S — CID 106328806

IUPAC4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(CC)n1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-6-11(5,7-2)14-9(8(3)4)12-13-10(14)15/h8H,6-7H2,1-5H3,(H,13,15)
InChIKeyLFKNRVMZALTTSK-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.60
Rot. Bonds4

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

4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 106328806) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID106328806
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(CC)n1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-6-11(5,7-2)14-9(8(3)4)12-13-10(14)15/h8H,6-7H2,1-5H3,(H,13,15)
InChIKeyLFKNRVMZALTTSK-UHFFFAOYSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-methylpentan-3-yl)-3-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

4-tert-butyl-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115390613
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
4-tert-butyl-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390550
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
3-(2-methylbutan-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390190
N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 114167262
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
4-(2,3,4,5,6-pentafluorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115564667
4-(3-ethylpentan-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 65038580
4-ethyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 103310061
3-[methyl(2-methylbutan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63966437
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 106328806) is 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CCC(C)(CC)n1c(C(C)C)n[nH]c1=S.
What is the InChIKey of 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LFKNRVMZALTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-6-11(5,7-2)14-9(8(3)4)12-13-10(14)15/h8H,6-7H2,1-5H3,(H,13,15).
What are the key properties of 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106328806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).