2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C34H43N5O2Si — CID 67009291

About 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009291) has the molecular formula C34H43N5O2Si and a molecular weight of 581.84 g/mol. Its IUPAC name is 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• PubChem CID: 67009291
• Molecular Formula: C34H43N5O2Si
• Molecular Weight: 581.84 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c2cnnn12
• InChI: InChI=1S/C34H43N5O2Si/c1-7-10-31-30(21-24-13-15-25(16-14-24)29-12-9-8-11-26(29)22-35)33(40)38(32-23-36-37-39(31)32)27-17-19-28(20-18-27)41-42(5,6)34(2,3)4/h8-9,11-16,23,27-28H,7,10,17-21H2,1-6H3
• InChIKey: ZMIBFHAKXOXXSM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.84
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009291) is 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c2cnnn12.

What is the InChIKey of 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

The InChIKey is ZMIBFHAKXOXXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O2Si/c1-7-10-31-30(21-24-13-15-25(16-14-24)29-12-9-8-11-26(29)22-35)33(40)38(32-23-36-37-39(31)32)27-17-19-28(20-18-27)41-42(5,6)34(2,3)4/h8-9,11-16,23,27-28H,7,10,17-21H2,1-6H3.

What are the key properties of 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?

2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 581.84 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-oxo-7-propyltriazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).