1-ethyl-5-methyliodanuidyl-1,2,4-triazole

C5H9IN3- — CID 178160647

IUPAC1-ethyl-5-methyliodanuidyl-1,2,4-triazole
SMILESCCn1ncnc1[I-]C
InChIInChI=1S/C5H9IN3/c1-3-9-5(6-2)7-4-8-9/h4H,3H2,1-2H3/q-1
InChIKeyWKEWIMQBVNDOHC-UHFFFAOYSA-N
MW238.05 g/mol
LogP-2.81
Rot. Bonds2

About 1-ethyl-5-methyliodanuidyl-1,2,4-triazole

1-ethyl-5-methyliodanuidyl-1,2,4-triazole (PubChem CID 178160647) has the molecular formula C5H9IN3- and a molecular weight of 238.05 g/mol. Its IUPAC name is 1-ethyl-5-methyliodanuidyl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-methyliodanuidyl-1,2,4-triazole
PubChem CID178160647
Molecular FormulaC5H9IN3-
Molecular Weight238.05 g/mol
Exact Mass237.98
IUPAC Name1-ethyl-5-methyliodanuidyl-1,2,4-triazole
SMILESCCn1ncnc1[I-]C
InChIInChI=1S/C5H9IN3/c1-3-9-5(6-2)7-4-8-9/h4H,3H2,1-2H3/q-1
InChIKeyWKEWIMQBVNDOHC-UHFFFAOYSA-N
XLogP-2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-methyliodanuidyl-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-methyliodanuidyl-1,2,4-triazole (CID 178160647) is 1-ethyl-5-methyliodanuidyl-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-methyliodanuidyl-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-methyliodanuidyl-1,2,4-triazole is CCn1ncnc1[I-]C.
What is the InChIKey of 1-ethyl-5-methyliodanuidyl-1,2,4-triazole?
The InChIKey is WKEWIMQBVNDOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IN3/c1-3-9-5(6-2)7-4-8-9/h4H,3H2,1-2H3/q-1.
What are the key properties of 1-ethyl-5-methyliodanuidyl-1,2,4-triazole?
1-ethyl-5-methyliodanuidyl-1,2,4-triazole has a molecular weight of 238.05 g/mol, XLogP of -2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyliodanuidyl-1,2,4-triazole is sourced from PubChem (CID 178160647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).