1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C21H17F2N5O2 — CID 121367399

IUPAC1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)c(-c2ccccn2)cc1F
InChIInChI=1S/C21H17F2N5O2/c1-13-6-5-8-19(28-21(29)27(2)25-26-28)15(13)12-30-20-11-16(22)14(10-17(20)23)18-7-3-4-9-24-18/h3-11H,12H2,1-2H3
InChIKeyFVYZALQJQZSGSW-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.19
Rot. Bonds5

About 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121367399) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121367399
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)c(-c2ccccn2)cc1F
InChIInChI=1S/C21H17F2N5O2/c1-13-6-5-8-19(28-21(29)27(2)25-26-28)15(13)12-30-20-11-16(22)14(10-17(20)23)18-7-3-4-9-24-18/h3-11H,12H2,1-2H3
InChIKeyFVYZALQJQZSGSW-UHFFFAOYSA-N
XLogP3.19
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121367399) is 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)c(-c2ccccn2)cc1F.
What is the InChIKey of 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is FVYZALQJQZSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-13-6-5-8-19(28-21(29)27(2)25-26-28)15(13)12-30-20-11-16(22)14(10-17(20)23)18-7-3-4-9-24-18/h3-11H,12H2,1-2H3.
What are the key properties of 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 409.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-difluoro-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).