1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole

C16H36IN9O — CID 157118149

IUPAC1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole
SMILESC.C.C.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.[2H]C([2H])([2H])C([2H])([2H])I.c1nc[nH]n1
InChIInChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3.3CH4/c1-2-8-5(3-9)6-4-7-8;1-2-7-4-5-3-6-7;1-2-3;1-3-2-5-4-1;;;/h4,9H,2-3H2,1H3;3-4H,2H2,1H3;2H2,1H3;1-2H,(H,3,4,5);3*1H4/i2*2D2;1D3,2D2;;;;
InChIKeyAHQJNNOACOASCL-UOIREJSJSA-N
MW506.48 g/mol
LogP3.24
Rot. Bonds4

About 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole

1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole (PubChem CID 157118149) has the molecular formula C16H36IN9O and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole
PubChem CID157118149
Molecular FormulaC16H36IN9O
Molecular Weight506.48 g/mol
Exact Mass506.27
IUPAC Name1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole
SMILESC.C.C.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.[2H]C([2H])([2H])C([2H])([2H])I.c1nc[nH]n1
InChIInChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3.3CH4/c1-2-8-5(3-9)6-4-7-8;1-2-7-4-5-3-6-7;1-2-3;1-3-2-5-4-1;;;/h4,9H,2-3H2,1H3;3-4H,2H2,1H3;2H2,1H3;1-2H,(H,3,4,5);3*1H4/i2*2D2;1D3,2D2;;;;
InChIKeyAHQJNNOACOASCL-UOIREJSJSA-N
XLogP3.24
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.24
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 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole?
The IUPAC name of 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole (CID 157118149) is 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole.
What is the SMILES notation for 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole?
The canonical SMILES for 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole is C.C.C.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.[2H]C([2H])([2H])C([2H])([2H])I.c1nc[nH]n1.
What is the InChIKey of 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole?
The InChIKey is AHQJNNOACOASCL-UOIREJSJSA-N. The full InChI is InChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3.3CH4/c1-2-8-5(3-9)6-4-7-8;1-2-7-4-5-3-6-7;1-2-3;1-3-2-5-4-1;;;/h4,9H,2-3H2,1H3;3-4H,2H2,1H3;2H2,1H3;1-2H,(H,3,4,5);3*1H4/i2*2D2;1D3,2D2;;;;.
What are the key properties of 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole?
1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole has a molecular weight of 506.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;methane;1,1,1,2,2-pentadeuterio-2-iodoethane;1H-1,2,4-triazole is sourced from PubChem (CID 157118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).