1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole

C16H36IN9O — CID 157118148

IUPAC1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole
SMILESC.C.C.CCI.CCn1cncn1.CCn1ncnc1CO.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
InChIKeyAHQJNNOACOASCL-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.24
Rot. Bonds3

About 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole

1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole (PubChem CID 157118148) has the molecular formula C16H36IN9O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole
PubChem CID157118148
Molecular FormulaC16H36IN9O
Molecular Weight497.43 g/mol
Exact Mass497.21
IUPAC Name1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole
SMILESC.C.C.CCI.CCn1cncn1.CCn1ncnc1CO.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
InChIKeyAHQJNNOACOASCL-UHFFFAOYSA-N
XLogP3.24
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
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-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole?
The IUPAC name of 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole (CID 157118148) is 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole?
The canonical SMILES for 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole is C.C.C.CCI.CCn1cncn1.CCn1ncnc1CO.c1nc[nH]n1.
What is the InChIKey of 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole?
The InChIKey is AHQJNNOACOASCL-UHFFFAOYSA-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.
What are the key properties of 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole?
1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole has a molecular weight of 497.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,4-triazole;(2-ethyl-1,2,4-triazol-3-yl)methanol;iodoethane;methane;1H-1,2,4-triazole is sourced from PubChem (CID 157118148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).