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

C17H16F3N3O — CID 68527592

IUPAC3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(F)cc3F)nn12
InChIInChI=1S/C17H16F3N3O/c1-8(2)10-5-9(3)23-15(10)17(24)22(4)16(21-23)11-6-13(19)14(20)7-12(11)18/h5-8H,1-4H3
InChIKeyPEHLHFRKAKJUQE-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.55
Rot. Bonds2

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

3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527592) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527592
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(F)cc3F)nn12
InChIInChI=1S/C17H16F3N3O/c1-8(2)10-5-9(3)23-15(10)17(24)22(4)16(21-23)11-6-13(19)14(20)7-12(11)18/h5-8H,1-4H3
InChIKeyPEHLHFRKAKJUQE-UHFFFAOYSA-N
XLogP3.55
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.55
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 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527592) is 3,7-dimethyl-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 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(C(C)C)c2c(=O)n(C)c(-c3cc(F)c(F)cc3F)nn12.
What is the InChIKey of 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PEHLHFRKAKJUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-8(2)10-5-9(3)23-15(10)17(24)22(4)16(21-23)11-6-13(19)14(20)7-12(11)18/h5-8H,1-4H3.
What are the key properties of 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 335.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-propan-2-yl-2-(2,4,5-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).