1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H19F2N5O2 — CID 118411960

IUPAC1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)F)c1
InChIInChI=1S/C19H19F2N5O2/c1-12-6-4-9-17(26-19(27)25(3)23-24-26)16(12)11-28-22-13(2)14-7-5-8-15(10-14)18(20)21/h4-10,18H,11H2,1-3H3
InChIKeyQMPFWIOTTYCJNF-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.15
Rot. Bonds6

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

1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118411960) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118411960
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)F)c1
InChIInChI=1S/C19H19F2N5O2/c1-12-6-4-9-17(26-19(27)25(3)23-24-26)16(12)11-28-22-13(2)14-7-5-8-15(10-14)18(20)21/h4-10,18H,11H2,1-3H3
InChIKeyQMPFWIOTTYCJNF-UHFFFAOYSA-N
XLogP3.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.15
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-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118411960) is 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)F)c1.
What is the InChIKey of 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is QMPFWIOTTYCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-12-6-4-9-17(26-19(27)25(3)23-24-26)16(12)11-28-22-13(2)14-7-5-8-15(10-14)18(20)21/h4-10,18H,11H2,1-3H3.
What are the key properties of 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 387.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).