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

C9H16N4S — CID 16768087

IUPAC3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-12-8(10-11-9(12)14)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,11,14)
InChIKeyRGGYDCAIYNGYJH-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.86
Rot. Bonds1

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

3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 16768087) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID16768087
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4S/c1-12-8(10-11-9(12)14)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,11,14)
InChIKeyRGGYDCAIYNGYJH-UHFFFAOYSA-N
XLogP1.86
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 16768087) is 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N2CCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RGGYDCAIYNGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-12-8(10-11-9(12)14)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,11,14).
What are the key properties of 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).