5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile

C15H19N5O3Si — CID 174050352

IUPAC5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
SMILESC[Si](C)(C)OCCCn1nnc(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N5O3Si/c1-24(2,3)23-10-4-9-19-15(14(11-16)17-18-19)12-5-7-13(8-6-12)20(21)22/h5-8H,4,9-10H2,1-3H3
InChIKeyBQRQZXKGTSVVCD-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.97
Rot. Bonds7

About 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile

5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile (PubChem CID 174050352) has the molecular formula C15H19N5O3Si and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
PubChem CID174050352
Molecular FormulaC15H19N5O3Si
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
SMILESC[Si](C)(C)OCCCn1nnc(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N5O3Si/c1-24(2,3)23-10-4-9-19-15(14(11-16)17-18-19)12-5-7-13(8-6-12)20(21)22/h5-8H,4,9-10H2,1-3H3
InChIKeyBQRQZXKGTSVVCD-UHFFFAOYSA-N
XLogP2.97
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile (CID 174050352) is 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile is C[Si](C)(C)OCCCn1nnc(C#N)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile?
The InChIKey is BQRQZXKGTSVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3Si/c1-24(2,3)23-10-4-9-19-15(14(11-16)17-18-19)12-5-7-13(8-6-12)20(21)22/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile?
5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile has a molecular weight of 345.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile is sourced from PubChem (CID 174050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).