3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile

C16H24N4Si2 — CID 102525651

IUPAC3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
SMILESC[Si](C)(C)c1nnn(Cc2cccc(C#N)c2)c1[Si](C)(C)C
InChIInChI=1S/C16H24N4Si2/c1-21(2,3)15-16(22(4,5)6)20(19-18-15)12-14-9-7-8-13(10-14)11-17/h7-10H,12H2,1-6H3
InChIKeyZJYYCVBXTNIACE-UHFFFAOYSA-N
MW328.57 g/mol
LogP2.29
Rot. Bonds4

About 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile

3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 102525651) has the molecular formula C16H24N4Si2 and a molecular weight of 328.57 g/mol. Its IUPAC name is 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
PubChem CID102525651
Molecular FormulaC16H24N4Si2
Molecular Weight328.57 g/mol
Exact Mass328.15
IUPAC Name3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
SMILESC[Si](C)(C)c1nnn(Cc2cccc(C#N)c2)c1[Si](C)(C)C
InChIInChI=1S/C16H24N4Si2/c1-21(2,3)15-16(22(4,5)6)20(19-18-15)12-14-9-7-8-13(10-14)11-17/h7-10H,12H2,1-6H3
InChIKeyZJYYCVBXTNIACE-UHFFFAOYSA-N
XLogP2.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759377
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 23659814
3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
CID 82222010
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile (CID 102525651) is 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile is C[Si](C)(C)c1nnn(Cc2cccc(C#N)c2)c1[Si](C)(C)C.
What is the InChIKey of 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is ZJYYCVBXTNIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4Si2/c1-21(2,3)15-16(22(4,5)6)20(19-18-15)12-14-9-7-8-13(10-14)11-17/h7-10H,12H2,1-6H3.
What are the key properties of 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile?
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 328.57 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102525651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).