1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H20FN5O2 — CID 118965541

IUPAC1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(-c2ccc(F)c(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cn1
InChIInChI=1S/C22H20FN5O2/c1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-11-16(9-10-19(21)23)17-8-7-15(2)24-12-17/h4-12H,13H2,1-3H3
InChIKeyCLWYKNJWRPNERV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118965541) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118965541
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(-c2ccc(F)c(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cn1
InChIInChI=1S/C22H20FN5O2/c1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-11-16(9-10-19(21)23)17-8-7-15(2)24-12-17/h4-12H,13H2,1-3H3
InChIKeyCLWYKNJWRPNERV-UHFFFAOYSA-N
XLogP3.36
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118965541) is 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1ccc(-c2ccc(F)c(OCc3c(C)cccc3-n3nnn(C)c3=O)c2)cn1.
What is the InChIKey of 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is CLWYKNJWRPNERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-11-16(9-10-19(21)23)17-8-7-15(2)24-12-17/h4-12H,13H2,1-3H3.
What are the key properties of 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 405.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-fluoro-5-(6-methyl-3-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118965541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).