5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid

C4H5N3O4 — CID 166670640

IUPAC5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C(O)O
InChIInChI=1S/C4H5N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h3,8-9H,(H,10,11)(H,5,6,7)
InChIKeyWYBSKTWXDKQNCB-UHFFFAOYSA-N
MW159.10 g/mol
LogP-1.51
Rot. Bonds2

About 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid

5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid (PubChem CID 166670640) has the molecular formula C4H5N3O4 and a molecular weight of 159.10 g/mol. Its IUPAC name is 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid
PubChem CID166670640
Molecular FormulaC4H5N3O4
Molecular Weight159.10 g/mol
Exact Mass159.03
IUPAC Name5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C(O)O
InChIInChI=1S/C4H5N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h3,8-9H,(H,10,11)(H,5,6,7)
InChIKeyWYBSKTWXDKQNCB-UHFFFAOYSA-N
XLogP-1.51
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid (CID 166670640) is 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C(O)O.
What is the InChIKey of 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid?
The InChIKey is WYBSKTWXDKQNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h3,8-9H,(H,10,11)(H,5,6,7).
What are the key properties of 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid?
5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid has a molecular weight of 159.10 g/mol, XLogP of -1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 166670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).