4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione

C8H15N3S — CID 103462807

IUPAC4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)Cn1cn[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-4-8(2,3)5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyLWEALIGZOQNOBN-UHFFFAOYSA-N
MW185.30 g/mol
LogP2.38
Rot. Bonds3

About 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione

4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103462807) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID103462807
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)(C)Cn1cn[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-4-8(2,3)5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyLWEALIGZOQNOBN-UHFFFAOYSA-N
XLogP2.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 52.38
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

4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23459203
4-(3-methyl-2-propan-2-ylbutyl)-1H-1,2,4-triazole-5-thione
CID 102906694
4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326344
3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanenitrile
CID 45088377
4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
4-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole-5-thione
CID 130678657
4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 131101917
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 61414100

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione (CID 103462807) is 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione is CCC(C)(C)Cn1cn[nH]c1=S.
What is the InChIKey of 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LWEALIGZOQNOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-4-8(2,3)5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 185.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103462807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).