5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde

C13H12N4O3 — CID 82204142

IUPAC5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1
InChIInChI=1S/C13H12N4O3/c18-8-12-13(10-3-4-10)16(15-14-12)7-9-1-5-11(6-2-9)17(19)20/h1-2,5-6,8,10H,3-4,7H2
InChIKeySHQHOROLDIODMU-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.92
Rot. Bonds5

About 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde

5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 82204142) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
PubChem CID82204142
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1
InChIInChI=1S/C13H12N4O3/c18-8-12-13(10-3-4-10)16(15-14-12)7-9-1-5-11(6-2-9)17(19)20/h1-2,5-6,8,10H,3-4,7H2
InChIKeySHQHOROLDIODMU-UHFFFAOYSA-N
XLogP1.92
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 94943673
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82204146
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde (CID 82204142) is 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde is O=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is SHQHOROLDIODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c18-8-12-13(10-3-4-10)16(15-14-12)7-9-1-5-11(6-2-9)17(19)20/h1-2,5-6,8,10H,3-4,7H2.
What are the key properties of 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde?
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 272.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82204142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).