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

C19H19ClF3N3O — CID 68528469

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H19ClF3N3O/c1-5-25-17(13-7-6-12(9-15(13)20)19(21,22)23)24-26-11(4)8-14(10(2)3)16(26)18(25)27/h6-10H,5H2,1-4H3
InChIKeyJTXXPYVRDQYBBV-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.29
Rot. Bonds3

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528469) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528469
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C19H19ClF3N3O/c1-5-25-17(13-7-6-12(9-15(13)20)19(21,22)23)24-26-11(4)8-14(10(2)3)16(26)18(25)27/h6-10H,5H2,1-4H3
InChIKeyJTXXPYVRDQYBBV-UHFFFAOYSA-N
XLogP5.29
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528469) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2ccc(C(F)(F)F)cc2Cl)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JTXXPYVRDQYBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-5-25-17(13-7-6-12(9-15(13)20)19(21,22)23)24-26-11(4)8-14(10(2)3)16(26)18(25)27/h6-10H,5H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 397.83 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).