7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

C22H20F5N5O5S — CID 154983520

IUPAC7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)COc2cc(-c3ccc(Cn4cnn(CC(CN)=C(F)F)c4=O)s3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O3S.C2HF3O2/c1-25-15-4-2-12(6-16(15)30-10-18(25)28)17-5-3-14(31-17)9-26-11-24-27(20(26)29)8-13(7-23)19(21)22;3-2(4,5)1(6)7/h2-6,11H,7-10,23H2,1H3;(H,6,7)
InChIKeyHGPXNROSAXKASW-UHFFFAOYSA-N
MW561.49 g/mol
LogP2.92
Rot. Bonds6

About 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid

7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154983520) has the molecular formula C22H20F5N5O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID154983520
Molecular FormulaC22H20F5N5O5S
Molecular Weight561.49 g/mol
Exact Mass561.11
IUPAC Name7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)COc2cc(-c3ccc(Cn4cnn(CC(CN)=C(F)F)c4=O)s3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O3S.C2HF3O2/c1-25-15-4-2-12(6-16(15)30-10-18(25)28)17-5-3-14(31-17)9-26-11-24-27(20(26)29)8-13(7-23)19(21)22;3-2(4,5)1(6)7/h2-6,11H,7-10,23H2,1H3;(H,6,7)
InChIKeyHGPXNROSAXKASW-UHFFFAOYSA-N
XLogP2.92
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 154983598
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(3-oxo-4H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 158566880
6-[2-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-1-methyl-3,4-dihydroquinolin-2-one;2,2,2-trifluoroacetic acid
CID 154928555
6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 154983600
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 139513147
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195898
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one
CID 166044467
6-[5-[2-[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]ethyl]thiophen-2-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 139512934
6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 159718684
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 174211128
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928516
[6-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-3-yl]-8-methyl-2-oxo-3,4-dihydroquinolin-1-yl] 2,2,2-trifluoroacetate
CID 154983585

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (CID 154983520) is 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is CN1C(=O)COc2cc(-c3ccc(Cn4cnn(CC(CN)=C(F)F)c4=O)s3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HGPXNROSAXKASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S.C2HF3O2/c1-25-15-4-2-12(6-16(15)30-10-18(25)28)17-5-3-14(31-17)9-26-11-24-27(20(26)29)8-13(7-23)19(21)22;3-2(4,5)1(6)7/h2-6,11H,7-10,23H2,1H3;(H,6,7).
What are the key properties of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 561.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4-methyl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).