3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione

C17H22ClN3OS — CID 11337097

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCCCC1
InChIInChI=1S/C17H22ClN3OS/c18-14-11-7-6-10-13(14)15(22)16-19-20-17(23)21(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,15,22H,1-5,8-9H2,(H,20,23)
InChIKeyMAZCWWLDDYYJJE-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.96
Rot. Bonds3

About 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione (PubChem CID 11337097) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione
PubChem CID11337097
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCCCC1
InChIInChI=1S/C17H22ClN3OS/c18-14-11-7-6-10-13(14)15(22)16-19-20-17(23)21(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,15,22H,1-5,8-9H2,(H,20,23)
InChIKeyMAZCWWLDDYYJJE-UHFFFAOYSA-N
XLogP4.96
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione (CID 11337097) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione is OC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCCCC1.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MAZCWWLDDYYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c18-14-11-7-6-10-13(14)15(22)16-19-20-17(23)21(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,15,22H,1-5,8-9H2,(H,20,23).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione has a molecular weight of 351.90 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclooctyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11337097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).