3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

C25H42ClN5O — CID 129092245

IUPAC3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCCC(CCl)CCCCC(CC)C1CCCCCC(c2noc(-c3n[nH]c(C)n3)n2)CC1
InChIInChI=1S/C25H42ClN5O/c1-4-19(17-26)11-9-10-12-20(5-2)21-13-7-6-8-14-22(16-15-21)23-28-25(32-31-23)24-27-18(3)29-30-24/h19-22H,4-17H2,1-3H3,(H,27,29,30)
InChIKeyKUVIYGUXQOUFSP-UHFFFAOYSA-N
MW464.10 g/mol
LogP7.46
Rot. Bonds11

About 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (PubChem CID 129092245) has the molecular formula C25H42ClN5O and a molecular weight of 464.10 g/mol. Its IUPAC name is 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
PubChem CID129092245
Molecular FormulaC25H42ClN5O
Molecular Weight464.10 g/mol
Exact Mass463.31
IUPAC Name3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
SMILESCCC(CCl)CCCCC(CC)C1CCCCCC(c2noc(-c3n[nH]c(C)n3)n2)CC1
InChIInChI=1S/C25H42ClN5O/c1-4-19(17-26)11-9-10-12-20(5-2)21-13-7-6-8-14-22(16-15-21)23-28-25(32-31-23)24-27-18(3)29-30-24/h19-22H,4-17H2,1-3H3,(H,27,29,30)
InChIKeyKUVIYGUXQOUFSP-UHFFFAOYSA-N
XLogP7.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole (CID 129092245) is 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is CCC(CCl)CCCCC(CC)C1CCCCCC(c2noc(-c3n[nH]c(C)n3)n2)CC1.
What is the InChIKey of 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is KUVIYGUXQOUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42ClN5O/c1-4-19(17-26)11-9-10-12-20(5-2)21-13-7-6-8-14-22(16-15-21)23-28-25(32-31-23)24-27-18(3)29-30-24/h19-22H,4-17H2,1-3H3,(H,27,29,30).
What are the key properties of 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole?
3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 464.10 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(chloromethyl)decan-3-yl]cyclononyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 129092245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).