6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid

C17H17F3N4O3 — CID 167761431

IUPAC6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cccc(-c2cc3c(=O)[nH]cnn3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-18(2)8-11-4-3-5-12(6-11)13-7-14-15(20)16-10-17-19(14)9-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H,16,17,20);(H,6,7)
InChIKeyMJFBQPAQVLLVPM-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.38
Rot. Bonds3

About 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid

6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 167761431) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID167761431
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cccc(-c2cc3c(=O)[nH]cnn3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O.C2HF3O2/c1-18(2)8-11-4-3-5-12(6-11)13-7-14-15(20)16-10-17-19(14)9-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H,16,17,20);(H,6,7)
InChIKeyMJFBQPAQVLLVPM-UHFFFAOYSA-N
XLogP2.38
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid (CID 167761431) is 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid is CN(C)Cc1cccc(-c2cc3c(=O)[nH]cnn3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MJFBQPAQVLLVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C2HF3O2/c1-18(2)8-11-4-3-5-12(6-11)13-7-14-15(20)16-10-17-19(14)9-13;3-2(4,5)1(6)7/h3-7,9-10H,8H2,1-2H3,(H,16,17,20);(H,6,7).
What are the key properties of 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167761431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).