6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol

C17H20FN3O — CID 67159735

IUPAC6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
SMILESOC1(Cn2cncn2)C(Cc2ccc(F)cc2)CCC12CC2
InChIInChI=1S/C17H20FN3O/c18-15-3-1-13(2-4-15)9-14-5-6-16(7-8-16)17(14,22)10-21-12-19-11-20-21/h1-4,11-12,14,22H,5-10H2
InChIKeyKABJIAHZTQWLJT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.58
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol

6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol (PubChem CID 67159735) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
PubChem CID67159735
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
SMILESOC1(Cn2cncn2)C(Cc2ccc(F)cc2)CCC12CC2
InChIInChI=1S/C17H20FN3O/c18-15-3-1-13(2-4-15)9-14-5-6-16(7-8-16)17(14,22)10-21-12-19-11-20-21/h1-4,11-12,14,22H,5-10H2
InChIKeyKABJIAHZTQWLJT-UHFFFAOYSA-N
XLogP2.58
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 42609950
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
CID 152880768
trans-(1S,2R)-2-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175832998
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
(4-fluorophenyl)methyl (1S,2R,3R)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylate
CID 134607068
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 67708588

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol (CID 67159735) is 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol is OC1(Cn2cncn2)C(Cc2ccc(F)cc2)CCC12CC2.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol?
The InChIKey is KABJIAHZTQWLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-15-3-1-13(2-4-15)9-14-5-6-16(7-8-16)17(14,22)10-21-12-19-11-20-21/h1-4,11-12,14,22H,5-10H2.
What are the key properties of 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol?
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol has a molecular weight of 301.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol is sourced from PubChem (CID 67159735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).