3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole

C10H18BrN3O2 — CID 103022914

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C(C)(C)OC
InChIInChI=1S/C10H18BrN3O2/c1-10(2,16-4)9-13-12-8(7-11)14(9)5-6-15-3/h5-7H2,1-4H3
InChIKeyQUNLOWHJNVXWQI-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.70
Rot. Bonds6

About 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole (PubChem CID 103022914) has the molecular formula C10H18BrN3O2 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole
PubChem CID103022914
Molecular FormulaC10H18BrN3O2
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C(C)(C)OC
InChIInChI=1S/C10H18BrN3O2/c1-10(2,16-4)9-13-12-8(7-11)14(9)5-6-15-3/h5-7H2,1-4H3
InChIKeyQUNLOWHJNVXWQI-UHFFFAOYSA-N
XLogP1.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole (CID 103022914) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole is COCCn1c(CBr)nnc1C(C)(C)OC.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The InChIKey is QUNLOWHJNVXWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O2/c1-10(2,16-4)9-13-12-8(7-11)14(9)5-6-15-3/h5-7H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole has a molecular weight of 292.18 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxypropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 103022914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).