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

C9H17N3S — CID 64597597

IUPAC4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC(C)C(C)C
InChIInChI=1S/C9H17N3S/c1-6(2)7(3)5-12-8(4)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeyRNQSDMCSUIFVJP-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.54
Rot. Bonds3

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

4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 64597597) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID64597597
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC(C)C(C)C
InChIInChI=1S/C9H17N3S/c1-6(2)7(3)5-12-8(4)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13)
InChIKeyRNQSDMCSUIFVJP-UHFFFAOYSA-N
XLogP2.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.54
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-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 64597597) is 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CC(C)C(C)C.
What is the InChIKey of 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RNQSDMCSUIFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-6(2)7(3)5-12-8(4)10-11-9(12)13/h6-7H,5H2,1-4H3,(H,11,13).
What are the key properties of 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).