3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde

C12H14N4O3Si — CID 4577171

IUPAC3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
SMILESC[Si](C)(C)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C=O
InChIInChI=1S/C12H14N4O3Si/c1-20(2,3)12-11(8-17)15(14-13-12)9-4-6-10(7-5-9)16(18)19/h4-8H,1-3H3
InChIKeyQUMOSOMCEKENFG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.53
Rot. Bonds4

About 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde

3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde (PubChem CID 4577171) has the molecular formula C12H14N4O3Si and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
PubChem CID4577171
Molecular FormulaC12H14N4O3Si
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Name3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
SMILESC[Si](C)(C)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C=O
InChIInChI=1S/C12H14N4O3Si/c1-20(2,3)12-11(8-17)15(14-13-12)9-4-6-10(7-5-9)16(18)19/h4-8H,1-3H3
InChIKeyQUMOSOMCEKENFG-UHFFFAOYSA-N
XLogP1.53
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine
CID 164681834
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
CID 15004629
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
CID 139675378
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843
2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
CID 155809315
7-nitro-1-(4-nitrophenyl)-5H-triazolo[4,5-c]pyridin-4-one
CID 137234356
5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
CID 15439117

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde?
The IUPAC name of 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde (CID 4577171) is 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde?
The canonical SMILES for 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde is C[Si](C)(C)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C=O.
What is the InChIKey of 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde?
The InChIKey is QUMOSOMCEKENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3Si/c1-20(2,3)12-11(8-17)15(14-13-12)9-4-6-10(7-5-9)16(18)19/h4-8H,1-3H3.
What are the key properties of 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde?
3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde has a molecular weight of 290.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde is sourced from PubChem (CID 4577171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).