1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H21N5O3 — CID 118411759

IUPAC1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1/C(C)=C(/ON)c1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-12-8-7-10-15(24-19(25)23(3)21-22-24)17(12)18(27-20)13(2)14-9-5-6-11-16(14)26-4/h5-11H,20H2,1-4H3/b18-13+
InChIKeyGFDDEYCZVKFFJF-QGOAFFKASA-N
MW367.41 g/mol
LogP2.06
Rot. Bonds5

About 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118411759) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118411759
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccccc1/C(C)=C(/ON)c1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-12-8-7-10-15(24-19(25)23(3)21-22-24)17(12)18(27-20)13(2)14-9-5-6-11-16(14)26-4/h5-11H,20H2,1-4H3/b18-13+
InChIKeyGFDDEYCZVKFFJF-QGOAFFKASA-N
XLogP2.06
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118451370
1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 118451365
1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451363
1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451367
1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
CID 118451352
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
1-[2-[[N-(2-methoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 142358791
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
1-[2-[[N-[(2-methoxyphenyl)methyl]-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 153296964
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411978
1-[2-[[6-(2-methoxyphenyl)-2-methyl-3-pyridinyl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121380873

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118411759) is 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccccc1/C(C)=C(/ON)c1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is GFDDEYCZVKFFJF-QGOAFFKASA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-8-7-10-15(24-19(25)23(3)21-22-24)17(12)18(27-20)13(2)14-9-5-6-11-16(14)26-4/h5-11H,20H2,1-4H3/b18-13+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 367.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).