4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile

C14H14FN5O — CID 129484544

IUPAC4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14FN5O/c15-12-2-1-10(6-16)11(5-12)8-20-4-3-14(21,9-20)13-7-17-19-18-13/h1-2,5,7,21H,3-4,8-9H2,(H,17,18,19)/t14-/m1/s1
InChIKeyTYIFYZAABQWKEZ-CQSZACIVSA-N
MW287.30 g/mol
LogP0.91
Rot. Bonds3

About 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129484544) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129484544
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C14H14FN5O/c15-12-2-1-10(6-16)11(5-12)8-20-4-3-14(21,9-20)13-7-17-19-18-13/h1-2,5,7,21H,3-4,8-9H2,(H,17,18,19)/t14-/m1/s1
InChIKeyTYIFYZAABQWKEZ-CQSZACIVSA-N
XLogP0.91
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128981204
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 167834795
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 128978697
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
(3R)-1-[(4-phenylphenyl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129484764
4-chloro-2-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]benzonitrile
CID 128977782
1-[(6-chloroquinolin-8-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol;hydroiodide
CID 167743063
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
3-(2,4-difluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 167926533

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 129484544) is 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)cc1CN1CC[C@](O)(c2cn[nH]n2)C1.
What is the InChIKey of 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is TYIFYZAABQWKEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-12-2-1-10(6-16)11(5-12)8-20-4-3-14(21,9-20)13-7-17-19-18-13/h1-2,5,7,21H,3-4,8-9H2,(H,17,18,19)/t14-/m1/s1.
What are the key properties of 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 287.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129484544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).