3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole

C13H22ClN3 — CID 55182751

IUPAC3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCCCCCC1
InChIInChI=1S/C13H22ClN3/c1-2-8-12-15-16-13(14)17(12)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3
InChIKeyQWMRFVFOIJNWDN-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.17
Rot. Bonds3

About 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole

3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole (PubChem CID 55182751) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole
PubChem CID55182751
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCCCCCC1
InChIInChI=1S/C13H22ClN3/c1-2-8-12-15-16-13(14)17(12)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3
InChIKeyQWMRFVFOIJNWDN-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole (CID 55182751) is 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C1CCCCCCC1.
What is the InChIKey of 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole?
The InChIKey is QWMRFVFOIJNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-2-8-12-15-16-13(14)17(12)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3.
What are the key properties of 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole?
3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole has a molecular weight of 255.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclooctyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 55182751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).