3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H22F3N3O2 — CID 68528547

IUPAC3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(OC)cc2C(F)(F)F)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H22F3N3O2/c1-6-25-18(14-8-7-13(28-5)10-16(14)20(21,22)23)24-26-12(4)9-15(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3
InChIKeyUWESWCJGSOOADY-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.64
Rot. Bonds4

About 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528547) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528547
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(OC)cc2C(F)(F)F)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H22F3N3O2/c1-6-25-18(14-8-7-13(28-5)10-16(14)20(21,22)23)24-26-12(4)9-15(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3
InChIKeyUWESWCJGSOOADY-UHFFFAOYSA-N
XLogP4.64
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528547) is 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(OC)cc2C(F)(F)F)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UWESWCJGSOOADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-6-25-18(14-8-7-13(28-5)10-16(14)20(21,22)23)24-26-12(4)9-15(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3.
What are the key properties of 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 393.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-methoxy-2-(trifluoromethyl)phenyl]-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).