1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one

C17H15F3N4O2 — CID 118965581

IUPAC1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O2/c1-11-5-3-6-12(9-11)26-10-13-14(17(18,19)20)7-4-8-15(13)24-16(25)23(2)21-22-24/h3-9H,10H2,1-2H3
InChIKeyOLELEHRIWQDIDE-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.87
Rot. Bonds4

About 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one

1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 118965581) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID118965581
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O2/c1-11-5-3-6-12(9-11)26-10-13-14(17(18,19)20)7-4-8-15(13)24-16(25)23(2)21-22-24/h3-9H,10H2,1-2H3
InChIKeyOLELEHRIWQDIDE-UHFFFAOYSA-N
XLogP2.87
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 118965581) is 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is Cc1cccc(OCc2c(-n3nnn(C)c3=O)cccc2C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is OLELEHRIWQDIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-11-5-3-6-12(9-11)26-10-13-14(17(18,19)20)7-4-8-15(13)24-16(25)23(2)21-22-24/h3-9H,10H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one?
1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 364.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(3-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 118965581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).