1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid

C4H5N3O2 — CID 175993030

IUPAC1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid
SMILES[2H]C([2H])([2H])n1cnc(C(=O)O)n1
InChIInChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/i1D3
InChIKeyPMEKKJJZHNQEIZ-FIBGUPNXSA-N
MW130.12 g/mol
LogP-0.49
Rot. Bonds2

About 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid

1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 175993030) has the molecular formula C4H5N3O2 and a molecular weight of 130.12 g/mol. Its IUPAC name is 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID175993030
Molecular FormulaC4H5N3O2
Molecular Weight130.12 g/mol
Exact Mass130.06
IUPAC Name1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid
SMILES[2H]C([2H])([2H])n1cnc(C(=O)O)n1
InChIInChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/i1D3
InChIKeyPMEKKJJZHNQEIZ-FIBGUPNXSA-N
XLogP-0.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid (CID 175993030) is 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid is [2H]C([2H])([2H])n1cnc(C(=O)O)n1.
What is the InChIKey of 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PMEKKJJZHNQEIZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)/i1D3.
What are the key properties of 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid?
1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 130.12 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175993030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).