5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one

C19H16ClF3N4O2 — CID 57372490

IUPAC5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCC(=NOCc1ccccc1-n1c(Cl)nn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2/c1-12(13-7-5-8-15(10-13)19(21,22)23)25-29-11-14-6-3-4-9-16(14)27-17(20)24-26(2)18(27)28/h3-10H,11H2,1-2H3
InChIKeySIPVFMIZWNPJAW-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one

5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 57372490) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
PubChem CID57372490
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
SMILESCC(=NOCc1ccccc1-n1c(Cl)nn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2/c1-12(13-7-5-8-15(10-13)19(21,22)23)25-29-11-14-6-3-4-9-16(14)27-17(20)24-26(2)18(27)28/h3-10H,11H2,1-2H3
InChIKeySIPVFMIZWNPJAW-UHFFFAOYSA-N
XLogP4.18
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one (CID 57372490) is 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is CC(=NOCc1ccccc1-n1c(Cl)nn(C)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is SIPVFMIZWNPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-12(13-7-5-8-15(10-13)19(21,22)23)25-29-11-14-6-3-4-9-16(14)27-17(20)24-26(2)18(27)28/h3-10H,11H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one?
5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 424.81 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 57372490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).