5-methoxycarbonyl-2H-triazole-4-carboxylic acid

C5H5N3O4 — CID 12998517

IUPAC5-methoxycarbonyl-2H-triazole-4-carboxylic acid
SMILESCOC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-12-5(11)3-2(4(9)10)6-8-7-3/h1H3,(H,9,10)(H,6,7,8)
InChIKeyBPWLHMIZTBDCEQ-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.71
Rot. Bonds2

About 5-methoxycarbonyl-2H-triazole-4-carboxylic acid

5-methoxycarbonyl-2H-triazole-4-carboxylic acid (PubChem CID 12998517) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-methoxycarbonyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2H-triazole-4-carboxylic acid
PubChem CID12998517
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name5-methoxycarbonyl-2H-triazole-4-carboxylic acid
SMILESCOC(=O)c1n[nH]nc1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-12-5(11)3-2(4(9)10)6-8-7-3/h1H3,(H,9,10)(H,6,7,8)
InChIKeyBPWLHMIZTBDCEQ-UHFFFAOYSA-N
XLogP-0.71
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2H-triazole-4-carboxylic acid (CID 12998517) is 5-methoxycarbonyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2H-triazole-4-carboxylic acid is COC(=O)c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-2H-triazole-4-carboxylic acid?
The InChIKey is BPWLHMIZTBDCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-12-5(11)3-2(4(9)10)6-8-7-3/h1H3,(H,9,10)(H,6,7,8).
What are the key properties of 5-methoxycarbonyl-2H-triazole-4-carboxylic acid?
5-methoxycarbonyl-2H-triazole-4-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 12998517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).