4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole

C12H15N4O5P — CID 138377089

IUPAC4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
SMILESCCOP(C)(=O)OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H15N4O5P/c1-3-20-22(2,19)21-9-10-8-15(14-13-10)11-4-6-12(7-5-11)16(17)18/h4-8H,3,9H2,1-2H3
InChIKeyLADREPDTZTWUDO-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.55
Rot. Bonds7

About 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole

4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole (PubChem CID 138377089) has the molecular formula C12H15N4O5P and a molecular weight of 326.25 g/mol. Its IUPAC name is 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
PubChem CID138377089
Molecular FormulaC12H15N4O5P
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC Name4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
SMILESCCOP(C)(=O)OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H15N4O5P/c1-3-20-22(2,19)21-9-10-8-15(14-13-10)11-4-6-12(7-5-11)16(17)18/h4-8H,3,9H2,1-2H3
InChIKeyLADREPDTZTWUDO-UHFFFAOYSA-N
XLogP2.55
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile
CID 138377059
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
CID 146036331
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
CID 53390628
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587

Frequently Asked Questions

What is the IUPAC name of 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole (CID 138377089) is 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole is CCOP(C)(=O)OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole?
The InChIKey is LADREPDTZTWUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O5P/c1-3-20-22(2,19)21-9-10-8-15(14-13-10)11-4-6-12(7-5-11)16(17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole?
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole has a molecular weight of 326.25 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 138377089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).