1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol

C10H18IN9O — CID 160985989

IUPAC1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol
SMILES[2H]C([2H])([2H])I.[2H]C([2H])([2H])n1cncn1.[2H]C([2H])([2H])n1ncnc1CO.c1nc[nH]n1
InChIInChI=1S/C4H7N3O.C3H5N3.C2H3N3.CH3I/c1-7-4(2-8)5-3-6-7;1-6-3-4-2-5-6;1-3-2-5-4-1;1-2/h3,8H,2H2,1H3;2-3H,1H3;1-2H,(H,3,4,5);1H3/i2*1D3;;1D3
InChIKeyTTZFXIDGMZOZRA-QSIPHGHUSA-N
MW416.27 g/mol
LogP-0.02
Rot. Bonds3

About 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol

1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 160985989) has the molecular formula C10H18IN9O and a molecular weight of 416.27 g/mol. Its IUPAC name is 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol
PubChem CID160985989
Molecular FormulaC10H18IN9O
Molecular Weight416.27 g/mol
Exact Mass416.12
IUPAC Name1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol
SMILES[2H]C([2H])([2H])I.[2H]C([2H])([2H])n1cncn1.[2H]C([2H])([2H])n1ncnc1CO.c1nc[nH]n1
InChIInChI=1S/C4H7N3O.C3H5N3.C2H3N3.CH3I/c1-7-4(2-8)5-3-6-7;1-6-3-4-2-5-6;1-3-2-5-4-1;1-2/h3,8H,2H2,1H3;2-3H,1H3;1-2H,(H,3,4,5);1H3/i2*1D3;;1D3
InChIKeyTTZFXIDGMZOZRA-QSIPHGHUSA-N
XLogP-0.02
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol (CID 160985989) is 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol is [2H]C([2H])([2H])I.[2H]C([2H])([2H])n1cncn1.[2H]C([2H])([2H])n1ncnc1CO.c1nc[nH]n1.
What is the InChIKey of 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is TTZFXIDGMZOZRA-QSIPHGHUSA-N. The full InChI is InChI=1S/C4H7N3O.C3H5N3.C2H3N3.CH3I/c1-7-4(2-8)5-3-6-7;1-6-3-4-2-5-6;1-3-2-5-4-1;1-2/h3,8H,2H2,1H3;2-3H,1H3;1-2H,(H,3,4,5);1H3/i2*1D3;;1D3.
What are the key properties of 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol?
1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 416.27 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole;trideuterio(iodo)methane;1-(trideuteriomethyl)-1,2,4-triazole;[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 160985989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).