1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H20ClN5O2 — CID 121367390

IUPAC1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)c(C)cc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H20ClN5O2/c1-14-12-20(15(2)11-17(14)18-8-6-10-21(23)24-18)30-13-16-7-4-5-9-19(16)28-22(29)27(3)25-26-28/h4-12H,13H2,1-3H3
InChIKeyNAMZVLTYONCBSV-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121367390) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121367390
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)c(C)cc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H20ClN5O2/c1-14-12-20(15(2)11-17(14)18-8-6-10-21(23)24-18)30-13-16-7-4-5-9-19(16)28-22(29)27(3)25-26-28/h4-12H,13H2,1-3H3
InChIKeyNAMZVLTYONCBSV-UHFFFAOYSA-N
XLogP3.88
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367349
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367388
1-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(5-chloro-2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2-chloro-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one;1-methyl-4-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl]tetrazol-5-one
CID 158154978
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172938052
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 162242080
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121367390) is 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cccc(Cl)n2)c(C)cc1OCc1ccccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is NAMZVLTYONCBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-12-20(15(2)11-17(14)18-8-6-10-21(23)24-18)30-13-16-7-4-5-9-19(16)28-22(29)27(3)25-26-28/h4-12H,13H2,1-3H3.
What are the key properties of 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 421.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).