1-(trideuteriomethyl)-1,2,4-triazole

C3H5N3 — CID 58190643

IUPAC1-(trideuteriomethyl)-1,2,4-triazole
SMILES[2H]C([2H])([2H])n1cncn1
InChIInChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3/i1D3
InChIKeyMWZDIEIXRBWPLG-FIBGUPNXSA-N
MW86.11 g/mol
LogP-0.18
Rot. Bonds1

About 1-(trideuteriomethyl)-1,2,4-triazole

1-(trideuteriomethyl)-1,2,4-triazole (PubChem CID 58190643) has the molecular formula C3H5N3 and a molecular weight of 86.11 g/mol. Its IUPAC name is 1-(trideuteriomethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(trideuteriomethyl)-1,2,4-triazole
PubChem CID58190643
Molecular FormulaC3H5N3
Molecular Weight86.11 g/mol
Exact Mass86.07
IUPAC Name1-(trideuteriomethyl)-1,2,4-triazole
SMILES[2H]C([2H])([2H])n1cncn1
InChIInChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3/i1D3
InChIKeyMWZDIEIXRBWPLG-FIBGUPNXSA-N
XLogP-0.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.11
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)-1,2,4-triazole?
The IUPAC name of 1-(trideuteriomethyl)-1,2,4-triazole (CID 58190643) is 1-(trideuteriomethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(trideuteriomethyl)-1,2,4-triazole?
The canonical SMILES for 1-(trideuteriomethyl)-1,2,4-triazole is [2H]C([2H])([2H])n1cncn1.
What is the InChIKey of 1-(trideuteriomethyl)-1,2,4-triazole?
The InChIKey is MWZDIEIXRBWPLG-FIBGUPNXSA-N. The full InChI is InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)-1,2,4-triazole?
1-(trideuteriomethyl)-1,2,4-triazole has a molecular weight of 86.11 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)-1,2,4-triazole is sourced from PubChem (CID 58190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).