2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C15H15N5 — CID 19349416

IUPAC2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(CC#N)cc(Cn2cncn2)c1
InChIInChI=1S/C15H15N5/c1-15(2,9-17)14-6-12(3-4-16)5-13(7-14)8-20-11-18-10-19-20/h5-7,10-11H,3,8H2,1-2H3
InChIKeySKINZEWILXSTCM-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.19
Rot. Bonds4

About 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 19349416) has the molecular formula C15H15N5 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID19349416
Molecular FormulaC15H15N5
Molecular Weight265.32 g/mol
Exact Mass265.13
IUPAC Name2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(CC#N)cc(Cn2cncn2)c1
InChIInChI=1S/C15H15N5/c1-15(2,9-17)14-6-12(3-4-16)5-13(7-14)8-20-11-18-10-19-20/h5-7,10-11H,3,8H2,1-2H3
InChIKeySKINZEWILXSTCM-UHFFFAOYSA-N
XLogP2.19
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 19349416) is 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(CC#N)cc(Cn2cncn2)c1.
What is the InChIKey of 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is SKINZEWILXSTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5/c1-15(2,9-17)14-6-12(3-4-16)5-13(7-14)8-20-11-18-10-19-20/h5-7,10-11H,3,8H2,1-2H3.
What are the key properties of 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 265.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 19349416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).