1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C8H8N6O4 — CID 62059104

IUPAC1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1nnc(NC(=O)Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C8H8N6O4/c1-4-10-12-8(18-4)9-6(15)3-14-2-5(7(16)17)11-13-14/h2H,3H2,1H3,(H,16,17)(H,9,12,15)
InChIKeyPDMLFVIYJABINQ-UHFFFAOYSA-N
MW252.19 g/mol
LogP-0.69
Rot. Bonds4

About 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62059104) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62059104
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1nnc(NC(=O)Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C8H8N6O4/c1-4-10-12-8(18-4)9-6(15)3-14-2-5(7(16)17)11-13-14/h2H,3H2,1H3,(H,16,17)(H,9,12,15)
InChIKeyPDMLFVIYJABINQ-UHFFFAOYSA-N
XLogP-0.69
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62059104) is 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is Cc1nnc(NC(=O)Cn2cc(C(=O)O)nn2)o1.
What is the InChIKey of 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PDMLFVIYJABINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4/c1-4-10-12-8(18-4)9-6(15)3-14-2-5(7(16)17)11-13-14/h2H,3H2,1H3,(H,16,17)(H,9,12,15).
What are the key properties of 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).