1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C18H17F2N5O2 — CID 118412013

IUPAC1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O2/c1-11-5-4-6-17(25-18(26)24(3)22-23-25)14(11)10-27-21-12(2)13-7-8-15(19)16(20)9-13/h4-9H,10H2,1-3H3
InChIKeyMCOCZMPZOVZUNR-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.49
Rot. Bonds5

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

1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118412013) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118412013
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O2/c1-11-5-4-6-17(25-18(26)24(3)22-23-25)14(11)10-27-21-12(2)13-7-8-15(19)16(20)9-13/h4-9H,10H2,1-3H3
InChIKeyMCOCZMPZOVZUNR-UHFFFAOYSA-N
XLogP2.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.49
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-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118412013) is 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is MCOCZMPZOVZUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-11-5-4-6-17(25-18(26)24(3)22-23-25)14(11)10-27-21-12(2)13-7-8-15(19)16(20)9-13/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 373.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3,4-difluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118412013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).