1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

C19H21N5O2 — CID 118411937

IUPAC1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C)c1
InChIInChI=1S/C19H21N5O2/c1-13-7-5-9-16(11-13)15(3)20-26-12-17-14(2)8-6-10-18(17)24-19(25)23(4)21-22-24/h5-11H,12H2,1-4H3
InChIKeyGVBZTQIAOUDXEK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.52
Rot. Bonds5

About 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118411937) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118411937
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C)c1
InChIInChI=1S/C19H21N5O2/c1-13-7-5-9-16(11-13)15(3)20-26-12-17-14(2)8-6-10-18(17)24-19(25)23(4)21-22-24/h5-11H,12H2,1-4H3
InChIKeyGVBZTQIAOUDXEK-UHFFFAOYSA-N
XLogP2.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.52
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-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118411937) is 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is GVBZTQIAOUDXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-7-5-9-16(11-13)15(3)20-26-12-17-14(2)8-6-10-18(17)24-19(25)23(4)21-22-24/h5-11H,12H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 351.41 g/mol, XLogP of 2.52, 5 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-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118411937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).