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

C31H35N5O3 — CID 67009211

IUPAC2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-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(C2CCC(C)(OCCO)CC2)c2ncnn12
InChIInChI=1S/C31H35N5O3/c1-3-6-28-27(19-22-9-11-23(12-10-22)26-8-5-4-7-24(26)20-32)29(38)35(30-33-21-34-36(28)30)25-13-15-31(2,16-14-25)39-18-17-37/h4-5,7-12,21,25,37H,3,6,13-19H2,1-2H3
InChIKeyOCRQZSYJAFNDQJ-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.86
Rot. Bonds9

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

2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009211) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67009211
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-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(C2CCC(C)(OCCO)CC2)c2ncnn12
InChIInChI=1S/C31H35N5O3/c1-3-6-28-27(19-22-9-11-23(12-10-22)26-8-5-4-7-24(26)20-32)29(38)35(30-33-21-34-36(28)30)25-13-15-31(2,16-14-25)39-18-17-37/h4-5,7-12,21,25,37H,3,6,13-19H2,1-2H3
InChIKeyOCRQZSYJAFNDQJ-UHFFFAOYSA-N
XLogP4.86
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009211) is 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-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-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-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(C2CCC(C)(OCCO)CC2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is OCRQZSYJAFNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-3-6-28-27(19-22-9-11-23(12-10-22)26-8-5-4-7-24(26)20-32)29(38)35(30-33-21-34-36(28)30)25-13-15-31(2,16-14-25)39-18-17-37/h4-5,7-12,21,25,37H,3,6,13-19H2,1-2H3.
What are the key properties of 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 525.65 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(2-hydroxyethoxy)-4-methylcyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).