2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile

C17H19N5 — CID 123133827

IUPAC2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2nccn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5/c1-16(2,11-18)14-7-13(10-22-20-5-6-21-22)8-15(9-14)17(3,4)12-19/h5-9H,10H2,1-4H3
InChIKeyAGSIPQUPAPIENN-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.93
Rot. Bonds4

About 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 123133827) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID123133827
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(Cn2nccn2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H19N5/c1-16(2,11-18)14-7-13(10-22-20-5-6-21-22)8-15(9-14)17(3,4)12-19/h5-9H,10H2,1-4H3
InChIKeyAGSIPQUPAPIENN-UHFFFAOYSA-N
XLogP2.93
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile (CID 123133827) is 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(Cn2nccn2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is AGSIPQUPAPIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-16(2,11-18)14-7-13(10-22-20-5-6-21-22)8-15(9-14)17(3,4)12-19/h5-9H,10H2,1-4H3.
What are the key properties of 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 293.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123133827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).