2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile

C13H15N4O3P — CID 138377059

IUPAC2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile
SMILESCCOP(C)(=O)OCc1cn(-c2ccccc2C#N)nn1
InChIInChI=1S/C13H15N4O3P/c1-3-19-21(2,18)20-10-12-9-17(16-15-12)13-7-5-4-6-11(13)8-14/h4-7,9H,3,10H2,1-2H3
InChIKeySDCXRTCARNPRNH-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile

2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile (PubChem CID 138377059) has the molecular formula C13H15N4O3P and a molecular weight of 306.26 g/mol. Its IUPAC name is 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile
PubChem CID138377059
Molecular FormulaC13H15N4O3P
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Name2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile
SMILESCCOP(C)(=O)OCc1cn(-c2ccccc2C#N)nn1
InChIInChI=1S/C13H15N4O3P/c1-3-19-21(2,18)20-10-12-9-17(16-15-12)13-7-5-4-6-11(13)8-14/h4-7,9H,3,10H2,1-2H3
InChIKeySDCXRTCARNPRNH-UHFFFAOYSA-N
XLogP2.51
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450
2-[[1-(2-methylphenyl)triazol-4-yl]methoxy]pyrimidin-5-ol
CID 163509573
4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 167745926
2-[[1-[(3-methyl-1,1-dioxothietan-3-yl)methyl]triazol-4-yl]methoxy]benzonitrile
CID 167961941
5-amino-1-[(R)-diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile
CID 7820175
(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate
CID 155969906
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde
CID 155552516
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile (CID 138377059) is 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile is CCOP(C)(=O)OCc1cn(-c2ccccc2C#N)nn1.
What is the InChIKey of 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile?
The InChIKey is SDCXRTCARNPRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O3P/c1-3-19-21(2,18)20-10-12-9-17(16-15-12)13-7-5-4-6-11(13)8-14/h4-7,9H,3,10H2,1-2H3.
What are the key properties of 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile?
2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile has a molecular weight of 306.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethoxy(methyl)phosphoryl]oxymethyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 138377059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).