2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C28H31N5O2 — CID 67008714

IUPAC2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(C)(C)CO)c2nc(C)nn12
InChIInChI=1S/C28H31N5O2/c1-5-8-25-24(15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-29)26(35)32(17-28(3,4)18-34)27-30-19(2)31-33(25)27/h6-7,9-14,34H,5,8,15,17-18H2,1-4H3
InChIKeyYGNDIHZHQGQQLA-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008714) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008714
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(C)(C)CO)c2nc(C)nn12
InChIInChI=1S/C28H31N5O2/c1-5-8-25-24(15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-29)26(35)32(17-28(3,4)18-34)27-30-19(2)31-33(25)27/h6-7,9-14,34H,5,8,15,17-18H2,1-4H3
InChIKeyYGNDIHZHQGQQLA-UHFFFAOYSA-N
XLogP4.30
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008714) is 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(C)(C)CO)c2nc(C)nn12.
What is the InChIKey of 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is YGNDIHZHQGQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-5-8-25-24(15-20-11-13-21(14-12-20)23-10-7-6-9-22(23)16-29)26(35)32(17-28(3,4)18-34)27-30-19(2)31-33(25)27/h6-7,9-14,34H,5,8,15,17-18H2,1-4H3.
What are the key properties of 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).