1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H23N5O2 — CID 121374924

IUPAC1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2ccccc2)c(C)nc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H23N5O2/c1-15-9-8-12-21(28-23(29)27(4)25-26-28)20(15)14-30-22-16(2)13-19(17(3)24-22)18-10-6-5-7-11-18/h5-13H,14H2,1-4H3
InChIKeyRDVZAFKWLKVHEB-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.53
Rot. Bonds5

About 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121374924) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121374924
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2ccccc2)c(C)nc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H23N5O2/c1-15-9-8-12-21(28-23(29)27(4)25-26-28)20(15)14-30-22-16(2)13-19(17(3)24-22)18-10-6-5-7-11-18/h5-13H,14H2,1-4H3
InChIKeyRDVZAFKWLKVHEB-UHFFFAOYSA-N
XLogP3.53
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121374924) is 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-c2ccccc2)c(C)nc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is RDVZAFKWLKVHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-9-8-12-21(28-23(29)27(4)25-26-28)20(15)14-30-22-16(2)13-19(17(3)24-22)18-10-6-5-7-11-18/h5-13H,14H2,1-4H3.
What are the key properties of 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 401.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,6-dimethyl-5-phenyl-2-pyridinyl)oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121374924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).