3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione

C9H17N3S — CID 4636198

IUPAC3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C9H17N3S/c1-3-4-5-6-7-8-10-11-9(13)12(8)2/h3-7H2,1-2H3,(H,11,13)
InChIKeyAUFAWIILZVUJLW-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.60
Rot. Bonds5

About 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione

3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4636198) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4636198
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C
InChIInChI=1S/C9H17N3S/c1-3-4-5-6-7-8-10-11-9(13)12(8)2/h3-7H2,1-2H3,(H,11,13)
InChIKeyAUFAWIILZVUJLW-UHFFFAOYSA-N
XLogP2.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione (CID 4636198) is 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione is CCCCCCc1n[nH]c(=S)n1C.
What is the InChIKey of 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AUFAWIILZVUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-4-5-6-7-8-10-11-9(13)12(8)2/h3-7H2,1-2H3,(H,11,13).
What are the key properties of 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione?
3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4636198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).