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

C10H17N3S — CID 115389396

IUPAC3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-13-9(11-12-10(13)14)8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,12,14)
InChIKeyCJEYOLLFQRGVNA-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.92
Rot. Bonds1

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

3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389396) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389396
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2CCCCCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-13-9(11-12-10(13)14)8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,12,14)
InChIKeyCJEYOLLFQRGVNA-UHFFFAOYSA-N
XLogP2.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.92
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 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389396) is 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2CCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CJEYOLLFQRGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-13-9(11-12-10(13)14)8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,12,14).
What are the key properties of 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione?
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).