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

C22H24BN5O2 — CID 67504312

IUPAC4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCC1(C)OB(c2ccc(CN(c3ccc(C#N)cc3)n3cnnc3)cc2)OC1(C)C
InChIInChI=1S/C22H24BN5O2/c1-21(2)22(3,4)30-23(29-21)19-9-5-18(6-10-19)14-28(27-15-25-26-16-27)20-11-7-17(13-24)8-12-20/h5-12,15-16H,14H2,1-4H3
InChIKeyPJIKVVOVWOSRMJ-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.92
Rot. Bonds5

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

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 67504312) has the molecular formula C22H24BN5O2 and a molecular weight of 401.28 g/mol. Its IUPAC name is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID67504312
Molecular FormulaC22H24BN5O2
Molecular Weight401.28 g/mol
Exact Mass401.20
IUPAC Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCC1(C)OB(c2ccc(CN(c3ccc(C#N)cc3)n3cnnc3)cc2)OC1(C)C
InChIInChI=1S/C22H24BN5O2/c1-21(2)22(3,4)30-23(29-21)19-9-5-18(6-10-19)14-28(27-15-25-26-16-27)20-11-7-17(13-24)8-12-20/h5-12,15-16H,14H2,1-4H3
InChIKeyPJIKVVOVWOSRMJ-UHFFFAOYSA-N
XLogP2.92
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
CID 167439585
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10689441
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride
CID 71306598
3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 174115580
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 86280177
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 66520914
[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile
CID 142604380
1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
CID 113249495
4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile
CID 122494398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 67504312) is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is CC1(C)OB(c2ccc(CN(c3ccc(C#N)cc3)n3cnnc3)cc2)OC1(C)C.
What is the InChIKey of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is PJIKVVOVWOSRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN5O2/c1-21(2)22(3,4)30-23(29-21)19-9-5-18(6-10-19)14-28(27-15-25-26-16-27)20-11-7-17(13-24)8-12-20/h5-12,15-16H,14H2,1-4H3.
What are the key properties of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 401.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 67504312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).