3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid

C7H8N4O6 — CID 23989257

IUPAC3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C7H8N4O6/c12-3(13)1-11(2-4(14)15)7-8-5(6(16)17)9-10-7/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,8,9,10)
InChIKeyDAXCLRMFJKQEGX-UHFFFAOYSA-N
MW244.16 g/mol
LogP-1.52
Rot. Bonds6

About 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid

3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 23989257) has the molecular formula C7H8N4O6 and a molecular weight of 244.16 g/mol. Its IUPAC name is 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID23989257
Molecular FormulaC7H8N4O6
Molecular Weight244.16 g/mol
Exact Mass244.04
IUPAC Name3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C7H8N4O6/c12-3(13)1-11(2-4(14)15)7-8-5(6(16)17)9-10-7/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,8,9,10)
InChIKeyDAXCLRMFJKQEGX-UHFFFAOYSA-N
XLogP-1.52
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid (CID 23989257) is 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)CN(CC(=O)O)c1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is DAXCLRMFJKQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O6/c12-3(13)1-11(2-4(14)15)7-8-5(6(16)17)9-10-7/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,8,9,10).
What are the key properties of 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 244.16 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(carboxymethyl)amino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 23989257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).