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

C9H14N4O5S — CID 62053866

IUPAC1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C9H14N4O5S/c1-6-8(9(15)16)11-12-13(6)3-5-19(17,18)4-2-7(10)14/h2-5H2,1H3,(H2,10,14)(H,15,16)
InChIKeyKFESGPSPKVYZIS-UHFFFAOYSA-N
MW290.30 g/mol
LogP-1.43
Rot. Bonds7

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

1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62053866) has the molecular formula C9H14N4O5S and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62053866
Molecular FormulaC9H14N4O5S
Molecular Weight290.30 g/mol
Exact Mass290.07
IUPAC Name1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C9H14N4O5S/c1-6-8(9(15)16)11-12-13(6)3-5-19(17,18)4-2-7(10)14/h2-5H2,1H3,(H2,10,14)(H,15,16)
InChIKeyKFESGPSPKVYZIS-UHFFFAOYSA-N
XLogP-1.43
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(Ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
CID 71517340
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-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
CID 102644637
5-(Difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644716
5-(Difluoromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644718
5-(Difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644724
5-(Difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102644759
5-(Difluoromethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644773
1-(2-Propan-2-ylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 106729270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid (CID 62053866) is 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O.
What is the InChIKey of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is KFESGPSPKVYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5S/c1-6-8(9(15)16)11-12-13(6)3-5-19(17,18)4-2-7(10)14/h2-5H2,1H3,(H2,10,14)(H,15,16).
What are the key properties of 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(3-amino-3-oxopropyl)sulfonylethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of -1.43, 7 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-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62053866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).