8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide

C17H15F3N4O5 — CID 90541550

IUPAC8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)c(=O)oc12
InChIInChI=1S/C17H15F3N4O5/c1-23-15(17(18,19)20)22-24(16(23)27)7-6-21-13(25)10-8-9-4-3-5-11(28-2)12(9)29-14(10)26/h3-5,8H,6-7H2,1-2H3,(H,21,25)
InChIKeyFEHGPURHWJGNTG-UHFFFAOYSA-N
MW412.32 g/mol
LogP1.15
Rot. Bonds5

About 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide

8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 90541550) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID90541550
Molecular FormulaC17H15F3N4O5
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)c(=O)oc12
InChIInChI=1S/C17H15F3N4O5/c1-23-15(17(18,19)20)22-24(16(23)27)7-6-21-13(25)10-8-9-4-3-5-11(28-2)12(9)29-14(10)26/h3-5,8H,6-7H2,1-2H3,(H,21,25)
InChIKeyFEHGPURHWJGNTG-UHFFFAOYSA-N
XLogP1.15
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide (CID 90541550) is 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)n(C)c3=O)c(=O)oc12.
What is the InChIKey of 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is FEHGPURHWJGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c1-23-15(17(18,19)20)22-24(16(23)27)7-6-21-13(25)10-8-9-4-3-5-11(28-2)12(9)29-14(10)26/h3-5,8H,6-7H2,1-2H3,(H,21,25).
What are the key properties of 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 412.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).