2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol

C22H30FN3O — CID 135430595

IUPAC2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)c(F)c4)n3C)(CC1)CC2
InChIInChI=1S/C22H30FN3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-25-24-19(26(20)2)16-6-7-18(27)17(23)15-16/h6-7,15,27H,3-5,8-14H2,1-2H3
InChIKeyFQDCOMLBZAFSFH-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.50
Rot. Bonds6

About 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol

2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 135430595) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
PubChem CID135430595
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)c(F)c4)n3C)(CC1)CC2
InChIInChI=1S/C22H30FN3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-25-24-19(26(20)2)16-6-7-18(27)17(23)15-16/h6-7,15,27H,3-5,8-14H2,1-2H3
InChIKeyFQDCOMLBZAFSFH-UHFFFAOYSA-N
XLogP5.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol (CID 135430595) is 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol is CCCCCC12CCC(c3nnc(-c4ccc(O)c(F)c4)n3C)(CC1)CC2.
What is the InChIKey of 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is FQDCOMLBZAFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-25-24-19(26(20)2)16-6-7-18(27)17(23)15-16/h6-7,15,27H,3-5,8-14H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 371.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135430595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).