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

C13H24IN9O — CID 159243288

IUPAC1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;iodoethane;1H-1,2,4-triazole
SMILESCCI.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.c1nc[nH]n1
InChIInChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3/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)/i2*2D2;;
InChIKeyKUJBEQWGSWHULC-DPGCBCFBSA-N
MW453.33 g/mol
LogP1.33
Rot. Bonds3

About 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;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;iodoethane;1H-1,2,4-triazole (PubChem CID 159243288) has the molecular formula C13H24IN9O and a molecular weight of 453.33 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;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;iodoethane;1H-1,2,4-triazole
PubChem CID159243288
Molecular FormulaC13H24IN9O
Molecular Weight453.33 g/mol
Exact Mass453.14
IUPAC Name1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;iodoethane;1H-1,2,4-triazole
SMILESCCI.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.c1nc[nH]n1
InChIInChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3/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)/i2*2D2;;
InChIKeyKUJBEQWGSWHULC-DPGCBCFBSA-N
XLogP1.33
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 51.33
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;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;iodoethane;1H-1,2,4-triazole (CID 159243288) is 1-(1,1-dideuterioethyl)-1,2,4-triazole;[2-(1,1-dideuterioethyl)-1,2,4-triazol-3-yl]methanol;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;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;iodoethane;1H-1,2,4-triazole is CCI.[2H]C([2H])(C)n1cncn1.[2H]C([2H])(C)n1ncnc1CO.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;iodoethane;1H-1,2,4-triazole?
The InChIKey is KUJBEQWGSWHULC-DPGCBCFBSA-N. The full InChI is InChI=1S/C5H9N3O.C4H7N3.C2H5I.C2H3N3/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)/i2*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;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;iodoethane;1H-1,2,4-triazole has a molecular weight of 453.33 g/mol, XLogP of 1.33, 3 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;iodoethane;1H-1,2,4-triazole is sourced from PubChem (CID 159243288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).