3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde

C14H8F3N5O4 — CID 133279551

IUPAC3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde
SMILESCc1cc(Oc2cc(C=O)ccc2[N+](=O)[O-])n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C14H8F3N5O4/c1-7-4-11(21-13(18-7)19-12(20-21)14(15,16)17)26-10-5-8(6-23)2-3-9(10)22(24)25/h2-6H,1H3
InChIKeyBMGNFPPDFCPFCW-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.96
Rot. Bonds4

About 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde

3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde (PubChem CID 133279551) has the molecular formula C14H8F3N5O4 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde
PubChem CID133279551
Molecular FormulaC14H8F3N5O4
Molecular Weight367.24 g/mol
Exact Mass367.05
IUPAC Name3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde
SMILESCc1cc(Oc2cc(C=O)ccc2[N+](=O)[O-])n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C14H8F3N5O4/c1-7-4-11(21-13(18-7)19-12(20-21)14(15,16)17)26-10-5-8(6-23)2-3-9(10)22(24)25/h2-6H,1H3
InChIKeyBMGNFPPDFCPFCW-UHFFFAOYSA-N
XLogP2.96
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde (CID 133279551) is 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde is Cc1cc(Oc2cc(C=O)ccc2[N+](=O)[O-])n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde?
The InChIKey is BMGNFPPDFCPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O4/c1-7-4-11(21-13(18-7)19-12(20-21)14(15,16)17)26-10-5-8(6-23)2-3-9(10)22(24)25/h2-6H,1H3.
What are the key properties of 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde?
3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde has a molecular weight of 367.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 133279551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).