2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile

C15H19ClN4Si — CID 10892521

IUPAC2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
SMILESC[Si](C)(C)CC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,9-10H2,1-3H3
InChIKeyRILCWNBELLITRQ-UHFFFAOYSA-N
MW318.88 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile (PubChem CID 10892521) has the molecular formula C15H19ClN4Si and a molecular weight of 318.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
PubChem CID10892521
Molecular FormulaC15H19ClN4Si
Molecular Weight318.88 g/mol
Exact Mass318.11
IUPAC Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
SMILESC[Si](C)(C)CC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,9-10H2,1-3H3
InChIKeyRILCWNBELLITRQ-UHFFFAOYSA-N
XLogP3.73
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile (CID 10892521) is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile is C[Si](C)(C)CC(C#N)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile?
The InChIKey is RILCWNBELLITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4Si/c1-21(2,3)10-15(8-17,9-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,9-10H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile has a molecular weight of 318.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile is sourced from PubChem (CID 10892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).