1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

C21H20F3N5O2 — CID 118451367

IUPAC1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O2/c1-12(13-8-10-15(11-9-13)21(22,23)24)19(31-25)18-16(14-6-7-14)4-3-5-17(18)29-20(30)28(2)26-27-29/h3-5,8-11,14H,6-7,25H2,1-2H3/b19-12+
InChIKeyUTSMLKOXOYMALD-XDHOZWIPSA-N
MW431.42 g/mol
LogP3.64
Rot. Bonds5

About 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (PubChem CID 118451367) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
PubChem CID118451367
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O2/c1-12(13-8-10-15(11-9-13)21(22,23)24)19(31-25)18-16(14-6-7-14)4-3-5-17(18)29-20(30)28(2)26-27-29/h3-5,8-11,14H,6-7,25H2,1-2H3/b19-12+
InChIKeyUTSMLKOXOYMALD-XDHOZWIPSA-N
XLogP3.64
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one (CID 118451367) is 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is C/C(=C(\ON)c1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
The InChIKey is UTSMLKOXOYMALD-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12(13-8-10-15(11-9-13)21(22,23)24)19(31-25)18-16(14-6-7-14)4-3-5-17(18)29-20(30)28(2)26-27-29/h3-5,8-11,14H,6-7,25H2,1-2H3/b19-12+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one has a molecular weight of 431.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).