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

C20H22F3N3O — CID 68527160

IUPAC3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H22F3N3O/c1-6-25-18(15-8-7-14(9-12(15)4)20(21,22)23)24-26-13(5)10-16(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3
InChIKeyGDSVAYSAYNXTQU-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.94
Rot. Bonds3

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

3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527160) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527160
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C20H22F3N3O/c1-6-25-18(15-8-7-14(9-12(15)4)20(21,22)23)24-26-13(5)10-16(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3
InChIKeyGDSVAYSAYNXTQU-UHFFFAOYSA-N
XLogP4.94
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527160) is 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(C(F)(F)F)cc2C)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GDSVAYSAYNXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-6-25-18(15-8-7-14(9-12(15)4)20(21,22)23)24-26-13(5)10-16(11(2)3)17(26)19(25)27/h7-11H,6H2,1-5H3.
What are the key properties of 3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-7-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 377.41 g/mol, XLogP of 4.94, 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-2-[2-methyl-4-(trifluoromethyl)phenyl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).