1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one

C16H15N5O2 — CID 142358823

IUPAC1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1C=NOc1ccccc1
InChIInChI=1S/C16H15N5O2/c1-12-7-6-10-15(21-16(22)20(2)18-19-21)14(12)11-17-23-13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyLFCQMGDLEXWERG-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.69
Rot. Bonds4

About 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one (PubChem CID 142358823) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one
PubChem CID142358823
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1C=NOc1ccccc1
InChIInChI=1S/C16H15N5O2/c1-12-7-6-10-15(21-16(22)20(2)18-19-21)14(12)11-17-23-13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyLFCQMGDLEXWERG-UHFFFAOYSA-N
XLogP1.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one (CID 142358823) is 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1C=NOc1ccccc1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one?
The InChIKey is LFCQMGDLEXWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-12-7-6-10-15(21-16(22)20(2)18-19-21)14(12)11-17-23-13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one has a molecular weight of 309.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-(phenoxyiminomethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 142358823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).