2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

C17H21N5O — CID 128981204

IUPAC2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H21N5O/c1-16(2,11-18)14-6-4-3-5-13(14)10-22-8-7-17(23,12-22)15-9-19-21-20-15/h3-6,9,23H,7-8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyIJHCYPBNQUSRHZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.70
Rot. Bonds4

About 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 128981204) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
PubChem CID128981204
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H21N5O/c1-16(2,11-18)14-6-4-3-5-13(14)10-22-8-7-17(23,12-22)15-9-19-21-20-15/h3-6,9,23H,7-8,10,12H2,1-2H3,(H,19,20,21)
InChIKeyIJHCYPBNQUSRHZ-UHFFFAOYSA-N
XLogP1.70
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (CID 128981204) is 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccccc1CN1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is IJHCYPBNQUSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-16(2,11-18)14-6-4-3-5-13(14)10-22-8-7-17(23,12-22)15-9-19-21-20-15/h3-6,9,23H,7-8,10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 311.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 128981204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).