3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol

C13H16F2N4O — CID 123392017

IUPAC3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol
SMILESCC(N)C(CO)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C13H16F2N4O/c1-8(16)10(7-20)13-6-19(18-17-13)5-9-11(14)3-2-4-12(9)15/h2-4,6,8,10,20H,5,7,16H2,1H3
InChIKeyAVBNKMPRSIDGIT-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.03
Rot. Bonds5

About 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol

3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol (PubChem CID 123392017) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol.

Molecular Properties

Compound Name3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol
PubChem CID123392017
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol
SMILESCC(N)C(CO)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C13H16F2N4O/c1-8(16)10(7-20)13-6-19(18-17-13)5-9-11(14)3-2-4-12(9)15/h2-4,6,8,10,20H,5,7,16H2,1H3
InChIKeyAVBNKMPRSIDGIT-UHFFFAOYSA-N
XLogP1.03
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
2-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol
CID 46984527
2-{1-[1-(2,3-dimethylbenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol
CID 46986437
2-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 62400567
[1-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]triazol-4-yl]methanol
CID 71732656
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]triazol-4-yl]methanol
CID 71732745
N-benzyl-2-[4-(2-hydroxybutyl)triazol-1-yl]acetamide
CID 122193569
3-[[4-(2-Hydroxyethyl)triazol-1-yl]methyl]benzonitrile
CID 127049025
(2S,3S,4R)-2-(1-benzyltriazol-4-yl)pyrrolidine-3,4-diol
CID 145963773
(2S,3S,4R)-2-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]pyrrolidine-3,4-diol
CID 145966052
(2R,3S,4R)-2-(1-benzyltriazol-4-yl)pyrrolidine-3,4-diol
CID 145975371

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol?
The IUPAC name of 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol (CID 123392017) is 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol.
What is the SMILES notation for 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol?
The canonical SMILES for 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol is CC(N)C(CO)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol?
The InChIKey is AVBNKMPRSIDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-8(16)10(7-20)13-6-19(18-17-13)5-9-11(14)3-2-4-12(9)15/h2-4,6,8,10,20H,5,7,16H2,1H3.
What are the key properties of 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol?
3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol has a molecular weight of 282.29 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-ol is sourced from PubChem (CID 123392017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).