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

C11H22N4S — CID 43645238

IUPAC3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)CC(C)CC)n[nH]c1=S
InChIInChI=1S/C11H22N4S/c1-5-7-15-10(12-13-11(15)16)14(4)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyQJUCEBSCPTVTKN-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.83
Rot. Bonds6

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

3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645238) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43645238
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(C)CC(C)CC)n[nH]c1=S
InChIInChI=1S/C11H22N4S/c1-5-7-15-10(12-13-11(15)16)14(4)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyQJUCEBSCPTVTKN-UHFFFAOYSA-N
XLogP2.83
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl(2-methylbutyl)amino]-4-propyl-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-methylpropyl(pentan-3-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 79483078
3-[methyl(oxan-4-yl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645352
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
3-[(2-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418124
3-[butyl(methyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 16767876
3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418643
3-[(3-methoxyphenyl)methyl-methylamino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 61418075
3-(dimethylamino)-4-[2-(dimethylamino)ethyl]-1H-1,2,4-triazole-5-thione
CID 16768189
4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
CID 81061862
4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483402
4-methyl-3-[methyl(3-methylbutyl)amino]-1H-1,2,4-triazole-5-thione
CID 61429104
4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
CID 114875260

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 43645238) is 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(C)CC(C)CC)n[nH]c1=S.
What is the InChIKey of 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJUCEBSCPTVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-7-15-10(12-13-11(15)16)14(4)8-9(3)6-2/h9H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 242.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).