3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H18F3N3O — CID 68527567

IUPAC3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(F)cc2F)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C18H18F3N3O/c1-5-23-17(12-7-14(20)15(21)8-13(12)19)22-24-10(4)6-11(9(2)3)16(24)18(23)25/h6-9H,5H2,1-4H3
InChIKeyZQMKZDACOPLDBO-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.03
Rot. Bonds3

About 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527567) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527567
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(F)cc2F)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C18H18F3N3O/c1-5-23-17(12-7-14(20)15(21)8-13(12)19)22-24-10(4)6-11(9(2)3)16(24)18(23)25/h6-9H,5H2,1-4H3
InChIKeyZQMKZDACOPLDBO-UHFFFAOYSA-N
XLogP4.03
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527567) is 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2cc(F)c(F)cc2F)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZQMKZDACOPLDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-5-23-17(12-7-14(20)15(21)8-13(12)19)22-24-10(4)6-11(9(2)3)16(24)18(23)25/h6-9H,5H2,1-4H3.
What are the key properties of 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 349.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).