3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole

C6H10IN3O — CID 89148016

IUPAC3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(COCCI)n[nH]1
InChIInChI=1S/C6H10IN3O/c1-5-8-6(10-9-5)4-11-3-2-7/h2-4H2,1H3,(H,8,9,10)
InChIKeyCVILUHNBKFTRQF-UHFFFAOYSA-N
MW267.07 g/mol
LogP1.06
Rot. Bonds4

About 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole

3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 89148016) has the molecular formula C6H10IN3O and a molecular weight of 267.07 g/mol. Its IUPAC name is 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole
PubChem CID89148016
Molecular FormulaC6H10IN3O
Molecular Weight267.07 g/mol
Exact Mass266.99
IUPAC Name3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(COCCI)n[nH]1
InChIInChI=1S/C6H10IN3O/c1-5-8-6(10-9-5)4-11-3-2-7/h2-4H2,1H3,(H,8,9,10)
InChIKeyCVILUHNBKFTRQF-UHFFFAOYSA-N
XLogP1.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole (CID 89148016) is 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(COCCI)n[nH]1.
What is the InChIKey of 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is CVILUHNBKFTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN3O/c1-5-8-6(10-9-5)4-11-3-2-7/h2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole?
3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 267.07 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoethoxymethyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 89148016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).