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

C19H17F3N4O3 — CID 76623378

IUPAC3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1n[nH]c(=O)n1-c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyBGYBVOCLINJQRQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.53
Rot. Bonds6

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

3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 76623378) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID76623378
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCOc1n[nH]c(=O)n1-c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O3/c1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyBGYBVOCLINJQRQ-UHFFFAOYSA-N
XLogP3.53
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one (CID 76623378) is 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one is COc1n[nH]c(=O)n1-c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BGYBVOCLINJQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2/h3-10H,11H2,1-2H3,(H,23,27).
What are the key properties of 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 406.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 76623378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).