5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H21ClF3N3O — CID 68528992

IUPAC5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C3CC3)c(=O)c12
InChIInChI=1S/C21H21ClF3N3O/c1-4-11(2)16-9-12(3)28-18(16)20(29)27(14-6-7-14)19(26-28)15-8-5-13(10-17(15)22)21(23,24)25/h5,8-11,14H,4,6-7H2,1-3H3
InChIKeyIYSAUIASOYMDEW-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.99
Rot. Bonds4

About 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528992) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528992
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C3CC3)c(=O)c12
InChIInChI=1S/C21H21ClF3N3O/c1-4-11(2)16-9-12(3)28-18(16)20(29)27(14-6-7-14)19(26-28)15-8-5-13(10-17(15)22)21(23,24)25/h5,8-11,14H,4,6-7H2,1-3H3
InChIKeyIYSAUIASOYMDEW-UHFFFAOYSA-N
XLogP5.99
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528992) is 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C3CC3)c(=O)c12.
What is the InChIKey of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IYSAUIASOYMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-4-11(2)16-9-12(3)28-18(16)20(29)27(14-6-7-14)19(26-28)15-8-5-13(10-17(15)22)21(23,24)25/h5,8-11,14H,4,6-7H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 423.87 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclopropyl-7-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).