1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid

C9H14N4O4S — CID 103231380

IUPAC1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C9H14N4O4S/c14-9(15)8-5-13(12-11-8)3-2-10-7-1-4-18(16,17)6-7/h5,7,10H,1-4,6H2,(H,14,15)
InChIKeyNUKMUBFTIOOLMZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP-1.25
Rot. Bonds5

About 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103231380) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID103231380
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C9H14N4O4S/c14-9(15)8-5-13(12-11-8)3-2-10-7-1-4-18(16,17)6-7/h5,7,10H,1-4,6H2,(H,14,15)
InChIKeyNUKMUBFTIOOLMZ-UHFFFAOYSA-N
XLogP-1.25
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(4-carbamoylcyclohexyl)amino]ethyl]triazole-4-carboxylic acid
CID 103242627
1-[2-[(4-methylcycloheptyl)amino]ethyl]triazole-4-carboxylic acid
CID 114100939
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66291012
1-[2-[(2-methylcyclopentyl)amino]ethyl]triazole-4-carboxylic acid
CID 103251315
1-[2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103255513
1-[2-[(2-oxopiperidin-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103248575
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 103249483
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500233
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridazin-3-one
CID 62849985
5-bromo-1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyridin-2-one
CID 62562815
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid (CID 103231380) is 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNC2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is NUKMUBFTIOOLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c14-9(15)8-5-13(12-11-8)3-2-10-7-1-4-18(16,17)6-7/h5,7,10H,1-4,6H2,(H,14,15).
What are the key properties of 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103231380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).