4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde

C16H12N4O4 — CID 66561596

IUPAC4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C16H12N4O4/c21-10-12-1-7-16(8-2-12)24-11-13-9-19(18-17-13)14-3-5-15(6-4-14)20(22)23/h1-10H,11H2
InChIKeyFPSIMNJJIUIGCI-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.57
Rot. Bonds6

About 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde

4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde (PubChem CID 66561596) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
PubChem CID66561596
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C16H12N4O4/c21-10-12-1-7-16(8-2-12)24-11-13-9-19(18-17-13)14-3-5-15(6-4-14)20(22)23/h1-10H,11H2
InChIKeyFPSIMNJJIUIGCI-UHFFFAOYSA-N
XLogP2.57
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 162660327
N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
CID 155514574
2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
CID 59360726
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
CID 137348899
4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde
CID 99599284

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde (CID 66561596) is 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is FPSIMNJJIUIGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-10-12-1-7-16(8-2-12)24-11-13-9-19(18-17-13)14-3-5-15(6-4-14)20(22)23/h1-10H,11H2.
What are the key properties of 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde?
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 324.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 66561596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).