2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile

C22H21N7 — CID 1433977

IUPAC2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile
SMILESCC(C)Cc1nc(Nc2ccccc2C#N)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H21N7/c1-15(2)12-19-25-21(24-18-11-7-6-10-17(18)13-23)20-22(26-19)29(28-27-20)14-16-8-4-3-5-9-16/h3-11,15H,12,14H2,1-2H3,(H,24,25,26)
InChIKeyWGHDRBAGOQTISQ-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.08
Rot. Bonds6

About 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile

2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile (PubChem CID 1433977) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile
PubChem CID1433977
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile
SMILESCC(C)Cc1nc(Nc2ccccc2C#N)c2nnn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H21N7/c1-15(2)12-19-25-21(24-18-11-7-6-10-17(18)13-23)20-22(26-19)29(28-27-20)14-16-8-4-3-5-9-16/h3-11,15H,12,14H2,1-2H3,(H,24,25,26)
InChIKeyWGHDRBAGOQTISQ-UHFFFAOYSA-N
XLogP4.08
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile?
The IUPAC name of 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile (CID 1433977) is 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile?
The canonical SMILES for 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile is CC(C)Cc1nc(Nc2ccccc2C#N)c2nnn(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile?
The InChIKey is WGHDRBAGOQTISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7/c1-15(2)12-19-25-21(24-18-11-7-6-10-17(18)13-23)20-22(26-19)29(28-27-20)14-16-8-4-3-5-9-16/h3-11,15H,12,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile?
2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile is sourced from PubChem (CID 1433977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).