4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione

C9H17N3S — CID 114875260

IUPAC4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cc1n[nH]c(=S)n1CC
InChIInChI=1S/C9H17N3S/c1-4-7(3)6-8-10-11-9(13)12(8)5-2/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyKCAZJFWKUAAKGA-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.55
Rot. Bonds4

About 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 114875260) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID114875260
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cc1n[nH]c(=S)n1CC
InChIInChI=1S/C9H17N3S/c1-4-7(3)6-8-10-11-9(13)12(8)5-2/h7H,4-6H2,1-3H3,(H,11,13)
InChIKeyKCAZJFWKUAAKGA-UHFFFAOYSA-N
XLogP2.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.55
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-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-(2,2-dimethylpropyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263753
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
4-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483402
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[methyl(2-methylbutyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645238
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione (CID 114875260) is 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione is CCC(C)Cc1n[nH]c(=S)n1CC.
What is the InChIKey of 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KCAZJFWKUAAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-4-7(3)6-8-10-11-9(13)12(8)5-2/h7H,4-6H2,1-3H3,(H,11,13).
What are the key properties of 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114875260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).