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

C17H15F3N4O3 — CID 90262202

IUPAC1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O3/c1-10-8-11(25)6-7-15(10)27-9-12-13(17(18,19)20)4-3-5-14(12)24-16(26)23(2)21-22-24/h3-8,25H,9H2,1-2H3
InChIKeyBJNGQBUPEQLXEB-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.58
Rot. Bonds4

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

1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 90262202) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID90262202
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C17H15F3N4O3/c1-10-8-11(25)6-7-15(10)27-9-12-13(17(18,19)20)4-3-5-14(12)24-16(26)23(2)21-22-24/h3-8,25H,9H2,1-2H3
InChIKeyBJNGQBUPEQLXEB-UHFFFAOYSA-N
XLogP2.58
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 90262202) is 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cc1cc(O)ccc1OCc1c(-n2nnn(C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is BJNGQBUPEQLXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-10-8-11(25)6-7-15(10)27-9-12-13(17(18,19)20)4-3-5-14(12)24-16(26)23(2)21-22-24/h3-8,25H,9H2,1-2H3.
What are the key properties of 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 380.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).