3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C17H15F3N4O2 — CID 2714550

IUPAC3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N4O2/c1-10-7-13(11(2)23(10)9-17(18,19)20)15(25)8-24-16(26)12-5-3-4-6-14(12)21-22-24/h3-7H,8-9H2,1-2H3
InChIKeyRKBWMBLTDWRLSV-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.66
Rot. Bonds4

About 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2714550) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID2714550
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H15F3N4O2/c1-10-7-13(11(2)23(10)9-17(18,19)20)15(25)8-24-16(26)12-5-3-4-6-14(12)21-22-24/h3-7H,8-9H2,1-2H3
InChIKeyRKBWMBLTDWRLSV-UHFFFAOYSA-N
XLogP2.66
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 7504550
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862402
3-[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl]-1,2,3-benzotriazin-4-one
CID 9010695
3-[2-(1H-indol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714437
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2670727
5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
CID 62054721
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30684370
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 2714550) is 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1CC(F)(F)F.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RKBWMBLTDWRLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-10-7-13(11(2)23(10)9-17(18,19)20)15(25)8-24-16(26)12-5-3-4-6-14(12)21-22-24/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 364.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2714550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).