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

C34H41N5O3 — CID 67008982

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

2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008982) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• PubChem CID: 67008982
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(CCC(C)(C)O)(OC)CC2)c2ncnn12
• InChI: InChI=1S/C34H41N5O3/c1-5-8-30-29(21-24-11-13-25(14-12-24)28-10-7-6-9-26(28)22-35)31(40)38(32-36-23-37-39(30)32)27-15-17-34(42-4,18-16-27)20-19-33(2,3)41/h6-7,9-14,23,27,41H,5,8,15-21H2,1-4H3
• InChIKey: ACNPRSNOPWFCFU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-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-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008982) is 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-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-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-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-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-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(CCC(C)(C)O)(OC)CC2)c2ncnn12.

What is the InChIKey of 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The InChIKey is ACNPRSNOPWFCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-5-8-30-29(21-24-11-13-25(14-12-24)28-10-7-6-9-26(28)22-35)31(40)38(32-36-23-37-39(30)32)27-15-17-34(42-4,18-16-27)20-19-33(2,3)41/h6-7,9-14,23,27,41H,5,8,15-21H2,1-4H3.

What are the key properties of 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 567.73 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).