1-ethyl-1,2,4-triazole-3-carboxylic acid

C5H7N3O2 — CID 83815140

IUPAC1-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCn1cnc(C(=O)O)n1
InChIInChI=1S/C5H7N3O2/c1-2-8-3-6-4(7-8)5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyOFTDEPNAXOCIEU-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.00
Rot. Bonds2

About 1-ethyl-1,2,4-triazole-3-carboxylic acid

1-ethyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 83815140) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 1-ethyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-1,2,4-triazole-3-carboxylic acid
PubChem CID83815140
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name1-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCn1cnc(C(=O)O)n1
InChIInChI=1S/C5H7N3O2/c1-2-8-3-6-4(7-8)5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyOFTDEPNAXOCIEU-UHFFFAOYSA-N
XLogP-0.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazole-1-acetic acid
CID 1810180
ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
methyl 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 12888436
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-1,2,4-triazole-3-carboxylic acid (CID 83815140) is 1-ethyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-1,2,4-triazole-3-carboxylic acid is CCn1cnc(C(=O)O)n1.
What is the InChIKey of 1-ethyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is OFTDEPNAXOCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-2-8-3-6-4(7-8)5(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 1-ethyl-1,2,4-triazole-3-carboxylic acid?
1-ethyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 141.13 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83815140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).