[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol

C15H17F2N3O2 — CID 142552631

IUPAC[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol
SMILESCc1cc(-c2cn(C3CCOC(CO)C3)nn2)cc(F)c1F
InChIInChI=1S/C15H17F2N3O2/c1-9-4-10(5-13(16)15(9)17)14-7-20(19-18-14)11-2-3-22-12(6-11)8-21/h4-5,7,11-12,21H,2-3,6,8H2,1H3
InChIKeyRIQRRLBZXBOSJG-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.24
Rot. Bonds3

About [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol

[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol (PubChem CID 142552631) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol
PubChem CID142552631
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol
SMILESCc1cc(-c2cn(C3CCOC(CO)C3)nn2)cc(F)c1F
InChIInChI=1S/C15H17F2N3O2/c1-9-4-10(5-13(16)15(9)17)14-7-20(19-18-14)11-2-3-22-12(6-11)8-21/h4-5,7,11-12,21H,2-3,6,8H2,1H3
InChIKeyRIQRRLBZXBOSJG-UHFFFAOYSA-N
XLogP2.24
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555125
1-cyclopropyl-4-(3-fluoro-4-propan-2-ylphenyl)triazole
CID 166088183
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,7-dioxaspiro[5.5]undecan-3-ol
CID 167286005
cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
CID 167982675
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047
1-(2-methoxyoxan-4-yl)-4-naphthalen-2-yltriazole
CID 175787994
[(2R,4R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-cyanooxan-2-yl]methyl acetate
CID 175702757
ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 156643636
(2R,3R,4R,5R,6R)-2-[(5-cyclohexyl-1,2-oxazol-3-yl)methyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 172721035
(2S,3R,4S,5R,6R)-2-[(R)-(1-hydroxy-3,3-dimethylcyclobutyl)-(2-methylphenyl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636741
1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone
CID 174159791
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-(4-hydroxyoxan-4-yl)-(3-methyl-2-pyridinyl)methyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 156636719

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol?
The IUPAC name of [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol (CID 142552631) is [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol.
What is the SMILES notation for [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol?
The canonical SMILES for [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol is Cc1cc(-c2cn(C3CCOC(CO)C3)nn2)cc(F)c1F.
What is the InChIKey of [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol?
The InChIKey is RIQRRLBZXBOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9-4-10(5-13(16)15(9)17)14-7-20(19-18-14)11-2-3-22-12(6-11)8-21/h4-5,7,11-12,21H,2-3,6,8H2,1H3.
What are the key properties of [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol?
[4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol has a molecular weight of 309.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]oxan-2-yl]methanol is sourced from PubChem (CID 142552631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).