1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one

C23H22ClN5O2 — CID 90467886

IUPAC1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ncccc2Cl)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-4-16-7-5-9-20(29-23(30)28(3)26-27-29)18(16)14-31-21-11-10-17(13-15(21)2)22-19(24)8-6-12-25-22/h5-13H,4,14H2,1-3H3
InChIKeyVKTVLILDBNTAHD-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one (PubChem CID 90467886) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
PubChem CID90467886
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ncccc2Cl)cc1C
InChIInChI=1S/C23H22ClN5O2/c1-4-16-7-5-9-20(29-23(30)28(3)26-27-29)18(16)14-31-21-11-10-17(13-15(21)2)22-19(24)8-6-12-25-22/h5-13H,4,14H2,1-3H3
InChIKeyVKTVLILDBNTAHD-UHFFFAOYSA-N
XLogP4.13
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one (CID 90467886) is 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ccc(-c2ncccc2Cl)cc1C.
What is the InChIKey of 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
The InChIKey is VKTVLILDBNTAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-4-16-7-5-9-20(29-23(30)28(3)26-27-29)18(16)14-31-21-11-10-17(13-15(21)2)22-19(24)8-6-12-25-22/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one has a molecular weight of 435.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90467886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).