3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C19H23BN4O2 — CID 156891382

IUPAC3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(C#N)cc2Cn2cc(C3CC3)nn2)OC1(C)C
InChIInChI=1S/C19H23BN4O2/c1-18(2)19(3,4)26-20(25-18)16-8-5-13(10-21)9-15(16)11-24-12-17(22-23-24)14-6-7-14/h5,8-9,12,14H,6-7,11H2,1-4H3
InChIKeyCJKXODJUPIDURX-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.37
Rot. Bonds4

About 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 156891382) has the molecular formula C19H23BN4O2 and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID156891382
Molecular FormulaC19H23BN4O2
Molecular Weight350.23 g/mol
Exact Mass350.19
IUPAC Name3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(C#N)cc2Cn2cc(C3CC3)nn2)OC1(C)C
InChIInChI=1S/C19H23BN4O2/c1-18(2)19(3,4)26-20(25-18)16-8-5-13(10-21)9-15(16)11-24-12-17(22-23-24)14-6-7-14/h5,8-9,12,14H,6-7,11H2,1-4H3
InChIKeyCJKXODJUPIDURX-UHFFFAOYSA-N
XLogP2.37
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 156891382) is 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(C#N)cc2Cn2cc(C3CC3)nn2)OC1(C)C.
What is the InChIKey of 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is CJKXODJUPIDURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN4O2/c1-18(2)19(3,4)26-20(25-18)16-8-5-13(10-21)9-15(16)11-24-12-17(22-23-24)14-6-7-14/h5,8-9,12,14H,6-7,11H2,1-4H3.
What are the key properties of 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 350.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyltriazol-1-yl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 156891382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).