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

C19H18F3N5O2 — CID 118279045

IUPAC1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-6-4-9-17(27-18(28)26(3)24-25-27)16(12)11-29-23-13(2)14-7-5-8-15(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13-
InChIKeyJCQPDMJQHYJDSS-QRVIBDJDSA-N
MW405.38 g/mol
LogP3.23
Rot. Bonds5

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

1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118279045) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118279045
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-6-4-9-17(27-18(28)26(3)24-25-27)16(12)11-29-23-13(2)14-7-5-8-15(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13-
InChIKeyJCQPDMJQHYJDSS-QRVIBDJDSA-N
XLogP3.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.23
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-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118279045) is 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is C/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is JCQPDMJQHYJDSS-QRVIBDJDSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-12-6-4-9-17(27-18(28)26(3)24-25-27)16(12)11-29-23-13(2)14-7-5-8-15(10-14)19(20,21)22/h4-10H,11H2,1-3H3/b23-13-.
What are the key properties of 1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 405.38 g/mol, XLogP of 3.23, 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-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118279045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).