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

C8H15N3S — CID 83530398

IUPAC4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCn1cn[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-8(2,3)4-5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeySLVYFLDGOLSVLJ-UHFFFAOYSA-N
MW185.30 g/mol
LogP2.38
Rot. Bonds2

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

4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83530398) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
PubChem CID83530398
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCn1cn[nH]c1=S
InChIInChI=1S/C8H15N3S/c1-8(2,3)4-5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeySLVYFLDGOLSVLJ-UHFFFAOYSA-N
XLogP2.38
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione (CID 83530398) is 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)CCn1cn[nH]c1=S.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SLVYFLDGOLSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-8(2,3)4-5-11-6-9-10-7(11)12/h6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione?
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 185.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).