N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide

C12H12F3N5O3 — CID 130318583

IUPACN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide
SMILESCC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O3/c1-7(21)16-23-6-8-9(12(13,14)15)4-3-5-10(8)20-11(22)19(2)17-18-20/h3-5H,6H2,1-2H3,(H,16,21)
InChIKeyKJEZCAGKZCKLML-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.55
Rot. Bonds4

About N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide

N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide (PubChem CID 130318583) has the molecular formula C12H12F3N5O3 and a molecular weight of 331.25 g/mol. Its IUPAC name is N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide.

Molecular Properties

Compound NameN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide
PubChem CID130318583
Molecular FormulaC12H12F3N5O3
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC NameN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide
SMILESCC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3N5O3/c1-7(21)16-23-6-8-9(12(13,14)15)4-3-5-10(8)20-11(22)19(2)17-18-20/h3-5H,6H2,1-2H3,(H,16,21)
InChIKeyKJEZCAGKZCKLML-UHFFFAOYSA-N
XLogP0.55
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89881238
1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
1-(2-Hydroxymethyl-3-methyl-6-fluorophenyl)-4-methyl-1,4-dihydrotetrazole-5-one
CID 89875891
1-(2-Hydroxymethyl-3-methyl-4-fluorophenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89875945
N-[[2-(difluoromethyl)-6-(methylcarbamoylamino)phenyl]methoxy]acetamide
CID 90192869
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]acetamide
CID 90192893
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]butanamide
CID 90192896
N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide
CID 90192898
methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
CID 90192923
N-[[2-(difluoromethyl)-6-(4-methyl-5-oxotetrazolidin-1-yl)phenyl]methoxy]formamide
CID 90192924
1-[3-(Difluoromethyl)-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986687
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide?
The IUPAC name of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide (CID 130318583) is N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide.
What is the SMILES notation for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide?
The canonical SMILES for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide is CC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide?
The InChIKey is KJEZCAGKZCKLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O3/c1-7(21)16-23-6-8-9(12(13,14)15)4-3-5-10(8)20-11(22)19(2)17-18-20/h3-5H,6H2,1-2H3,(H,16,21).
What are the key properties of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide?
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide has a molecular weight of 331.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-(trifluoromethyl)phenyl]methoxy]acetamide is sourced from PubChem (CID 130318583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).