2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid

C14H11F2N3O3 — CID 168797349

IUPAC2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid
SMILESCC(F)(F)c1nn(CC(=O)O)c(=O)c2cc3ccccc3n12
InChIInChI=1S/C14H11F2N3O3/c1-14(15,16)13-17-18(7-11(20)21)12(22)10-6-8-4-2-3-5-9(8)19(10)13/h2-6H,7H2,1H3,(H,20,21)
InChIKeyNKPXNTBTBLHYEK-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid

2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid (PubChem CID 168797349) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid
PubChem CID168797349
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid
SMILESCC(F)(F)c1nn(CC(=O)O)c(=O)c2cc3ccccc3n12
InChIInChI=1S/C14H11F2N3O3/c1-14(15,16)13-17-18(7-11(20)21)12(22)10-6-8-4-2-3-5-9(8)19(10)13/h2-6H,7H2,1H3,(H,20,21)
InChIKeyNKPXNTBTBLHYEK-UHFFFAOYSA-N
XLogP1.85
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
CID 53212574
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 6625489
methyl 2-(7-fluoro-1-oxo-4-phenyl-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 167523991
2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
CID 166522289
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 20893856
methyl 2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 163846216
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20893850
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963
2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20887364
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetic acid
CID 82512631
2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 156890152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid (CID 168797349) is 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid is CC(F)(F)c1nn(CC(=O)O)c(=O)c2cc3ccccc3n12.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid?
The InChIKey is NKPXNTBTBLHYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c1-14(15,16)13-17-18(7-11(20)21)12(22)10-6-8-4-2-3-5-9(8)19(10)13/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid?
2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid has a molecular weight of 307.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]acetic acid is sourced from PubChem (CID 168797349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).