4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

C18H11N5O4 — CID 133279574

IUPAC4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2cc(-c3ccccc3)nc3ncnn23)c1
InChIInChI=1S/C18H11N5O4/c24-10-12-6-7-15(23(25)26)16(8-12)27-17-9-14(13-4-2-1-3-5-13)21-18-19-11-20-22(17)18/h1-11H
InChIKeyKTDILMMUHPOUMW-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.30
Rot. Bonds5

About 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (PubChem CID 133279574) has the molecular formula C18H11N5O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
PubChem CID133279574
Molecular FormulaC18H11N5O4
Molecular Weight361.32 g/mol
Exact Mass361.08
IUPAC Name4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2cc(-c3ccccc3)nc3ncnn23)c1
InChIInChI=1S/C18H11N5O4/c24-10-12-6-7-15(23(25)26)16(8-12)27-17-9-14(13-4-2-1-3-5-13)21-18-19-11-20-22(17)18/h1-11H
InChIKeyKTDILMMUHPOUMW-UHFFFAOYSA-N
XLogP3.30
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 86340080
4-nitro-3-quinolin-3-yloxybenzaldehyde
CID 164741302
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 167950195
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
3-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]phenoxy]azepan-2-one
CID 133289613
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenol
CID 135727318

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The IUPAC name of 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (CID 133279574) is 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.
What is the SMILES notation for 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The canonical SMILES for 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(Oc2cc(-c3ccccc3)nc3ncnn23)c1.
What is the InChIKey of 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The InChIKey is KTDILMMUHPOUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O4/c24-10-12-6-7-15(23(25)26)16(8-12)27-17-9-14(13-4-2-1-3-5-13)21-18-19-11-20-22(17)18/h1-11H.
What are the key properties of 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde has a molecular weight of 361.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is sourced from PubChem (CID 133279574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).