4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole

C14H24FN3 — CID 118696715

IUPAC4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1CCCCCC2(F)C(C)C
InChIInChI=1S/C14H24FN3/c1-10(2)14(15)9-7-5-6-8-12-13(14)16-17-18(12)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyZKZYGOWFELKPIG-UHFFFAOYSA-N
MW253.36 g/mol
LogP3.80
Rot. Bonds2

About 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole

4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (PubChem CID 118696715) has the molecular formula C14H24FN3 and a molecular weight of 253.36 g/mol. Its IUPAC name is 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.

Molecular Properties

Compound Name4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
PubChem CID118696715
Molecular FormulaC14H24FN3
Molecular Weight253.36 g/mol
Exact Mass253.20
IUPAC Name4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole
SMILESCC(C)n1nnc2c1CCCCCC2(F)C(C)C
InChIInChI=1S/C14H24FN3/c1-10(2)14(15)9-7-5-6-8-12-13(14)16-17-18(12)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyZKZYGOWFELKPIG-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole 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 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The IUPAC name of 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole (CID 118696715) is 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole.
What is the SMILES notation for 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The canonical SMILES for 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is CC(C)n1nnc2c1CCCCCC2(F)C(C)C.
What is the InChIKey of 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
The InChIKey is ZKZYGOWFELKPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN3/c1-10(2)14(15)9-7-5-6-8-12-13(14)16-17-18(12)11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole?
4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole has a molecular weight of 253.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,4-di(propan-2-yl)-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole is sourced from PubChem (CID 118696715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).