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

C20H17N5 — CID 23585674

IUPAC3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C20H17N5/c1-20(2,12-22)19-8-16(11-25-14-23-13-24-25)7-18(9-19)17-5-3-4-15(6-17)10-21/h3-9,13-14H,11H2,1-2H3
InChIKeyPFYLFBQPJCXCCK-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.67
Rot. Bonds4

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

3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile (PubChem CID 23585674) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile
PubChem CID23585674
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile
SMILESCC(C)(C#N)c1cc(Cn2cncn2)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C20H17N5/c1-20(2,12-22)19-8-16(11-25-14-23-13-24-25)7-18(9-19)17-5-3-4-15(6-17)10-21/h3-9,13-14H,11H2,1-2H3
InChIKeyPFYLFBQPJCXCCK-UHFFFAOYSA-N
XLogP3.67
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile (CID 23585674) is 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile?
The InChIKey is PFYLFBQPJCXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-20(2,12-22)19-8-16(11-25-14-23-13-24-25)7-18(9-19)17-5-3-4-15(6-17)10-21/h3-9,13-14H,11H2,1-2H3.
What are the key properties of 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile?
3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 23585674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).