1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C21H22F3N5O3 — CID 90261994

IUPAC1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(C)=NOC)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-5-14-7-6-8-18(29-20(30)28(3)26-27-29)16(14)12-32-19-10-9-15(13(2)25-31-4)11-17(19)21(22,23)24/h6-11H,5,12H2,1-4H3
InChIKeyAXBNZHAKTVKXFI-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.50
Rot. Bonds7

About 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90261994) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90261994
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(C)=NOC)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-5-14-7-6-8-18(29-20(30)28(3)26-27-29)16(14)12-32-19-10-9-15(13(2)25-31-4)11-17(19)21(22,23)24/h6-11H,5,12H2,1-4H3
InChIKeyAXBNZHAKTVKXFI-UHFFFAOYSA-N
XLogP3.50
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 90261994) is 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(C)=NOC)cc1C(F)(F)F.
What is the InChIKey of 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is AXBNZHAKTVKXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-5-14-7-6-8-18(29-20(30)28(3)26-27-29)16(14)12-32-19-10-9-15(13(2)25-31-4)11-17(19)21(22,23)24/h6-11H,5,12H2,1-4H3.
What are the key properties of 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 449.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90261994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).