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

C21H18ClN5O2 — CID 121367349

IUPAC1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)ccc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-14-12-15(17-7-5-9-20(22)23-17)10-11-19(14)29-13-16-6-3-4-8-18(16)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3
InChIKeyMKCHMXNCYVHIBQ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.57
Rot. Bonds5

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

1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121367349) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121367349
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)ccc1OCc1ccccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-14-12-15(17-7-5-9-20(22)23-17)10-11-19(14)29-13-16-6-3-4-8-18(16)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3
InChIKeyMKCHMXNCYVHIBQ-UHFFFAOYSA-N
XLogP3.57
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.57
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)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367390
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172938052
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-methyl-4-[2-[(4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121331474
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 121367349) is 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cccc(Cl)n2)ccc1OCc1ccccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MKCHMXNCYVHIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-14-12-15(17-7-5-9-20(22)23-17)10-11-19(14)29-13-16-6-3-4-8-18(16)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3.
What are the key properties of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 407.86 g/mol, XLogP of 3.57, 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-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121367349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).