2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile

C17H20N5+ — CID 123452706

IUPAC2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(C[N+]2=NCN=C2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H20N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,12H,8,11H2,1-4H3/q+1
InChIKeyBGTZDUWXZONGOC-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.25
Rot. Bonds4

About 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 123452706) has the molecular formula C17H20N5+ and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID123452706
Molecular FormulaC17H20N5+
Molecular Weight294.38 g/mol
Exact Mass294.17
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(C[N+]2=NCN=C2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H20N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,12H,8,11H2,1-4H3/q+1
InChIKeyBGTZDUWXZONGOC-UHFFFAOYSA-N
XLogP3.25
TPSA75.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 123452706) is 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(C[N+]2=NCN=C2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is BGTZDUWXZONGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,12H,8,11H2,1-4H3/q+1.
What are the key properties of 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 294.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopropan-2-yl)-5-(3H-1,2,4-triazol-1-ium-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123452706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).