1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one

C22H22F3N5O2 — CID 140694634

IUPAC1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22F3N5O2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)26-32-13-18-19(22(23,24)25)8-5-9-20(18)30-21(31)29(2)27-28-30/h5,8-12H,3-4,6-7,13H2,1-2H3
InChIKeySVEUBLLJVRHHCA-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.80
Rot. Bonds5

About 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one

1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 140694634) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID140694634
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H22F3N5O2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)26-32-13-18-19(22(23,24)25)8-5-9-20(18)30-21(31)29(2)27-28-30/h5,8-12H,3-4,6-7,13H2,1-2H3
InChIKeySVEUBLLJVRHHCA-UHFFFAOYSA-N
XLogP3.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 140694634) is 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is CC(=NOCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is SVEUBLLJVRHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14(16-11-10-15-6-3-4-7-17(15)12-16)26-32-13-18-19(22(23,24)25)8-5-9-20(18)30-21(31)29(2)27-28-30/h5,8-12H,3-4,6-7,13H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 445.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 140694634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).