1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C9H12F2N4O5S — CID 102644563

IUPAC1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H12F2N4O5S/c10-8(11)7-6(9(17)18)13-14-15(7)2-4-21(19,20)3-1-5(12)16/h8H,1-4H2,(H2,12,16)(H,17,18)
InChIKeyKYGIGPABRZLXOZ-UHFFFAOYSA-N
MW326.28 g/mol
LogP-0.80
Rot. Bonds8

About 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644563) has the molecular formula C9H12F2N4O5S and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644563
Molecular FormulaC9H12F2N4O5S
Molecular Weight326.28 g/mol
Exact Mass326.05
IUPAC Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H12F2N4O5S/c10-8(11)7-6(9(17)18)13-14-15(7)2-4-21(19,20)3-1-5(12)16/h8H,1-4H2,(H2,12,16)(H,17,18)
InChIKeyKYGIGPABRZLXOZ-UHFFFAOYSA-N
XLogP-0.80
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
1-(2-Ethylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642812
1-[2-(Methylthio)ethyl]-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 102642819
1-(3-Methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642866
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642895
1-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909
1-(3-Amino-3-oxopropyl)-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644505
5-(Difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
CID 102644637
5-(Difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 102644648
5-(Difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644716
5-(Difluoromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644718

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644563) is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is NC(=O)CCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is KYGIGPABRZLXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O5S/c10-8(11)7-6(9(17)18)13-14-15(7)2-4-21(19,20)3-1-5(12)16/h8H,1-4H2,(H2,12,16)(H,17,18).
What are the key properties of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 326.28 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).