3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole

C8H12BrN3 — CID 152869768

IUPAC3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1CCC1CC1
InChIInChI=1S/C8H12BrN3/c1-12-7(10-8(9)11-12)5-4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyTZEGLEZOFIPJMJ-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.92
Rot. Bonds3

About 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole

3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole (PubChem CID 152869768) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole
PubChem CID152869768
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(Br)nc1CCC1CC1
InChIInChI=1S/C8H12BrN3/c1-12-7(10-8(9)11-12)5-4-6-2-3-6/h6H,2-5H2,1H3
InChIKeyTZEGLEZOFIPJMJ-UHFFFAOYSA-N
XLogP1.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-cyclopropyl-1-methyl-1H-1,2,4-triazole
CID 84035176
5-bromo-3-cyclobutyl-1-methyl-1H-1,2,4-triazole
CID 84036935
3-(bromomethyl)-5-cyclopropyl-1-methyl-1H-1,2,4-triazole hydrobromide
CID 165943129
3-Bromo-5-(4,4-difluorocyclohexyl)-1-methyl-1,2,4-triazole
CID 171075772
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059
5-Bromo-3-tert-butyl-1-[(2-fluorospiro[2.3]hexan-5-yl)methyl]-1,2,4-triazole
CID 167961689
3-Cyclopropyl-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 18989691
1,3-Dimethyl-5-(2-methylpropyl)-1,2,4-triazole
CID 59134695
5-(3-Ethylcyclobutyl)-1-methyl-1,2,4-triazole
CID 67746867
3-Bromo-5-cyclopropyl-1-methyl-1H-1,2,4-triazole
CID 71204291
5-bromo-3-isopropyl-1-methyl-1H-1,2,4-triazole
CID 75464782
3-bromo-1-methyl-5-(propan-2-yl)-1H-1,2,4-triazole
CID 75488615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole (CID 152869768) is 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole is Cn1nc(Br)nc1CCC1CC1.
What is the InChIKey of 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole?
The InChIKey is TZEGLEZOFIPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-12-7(10-8(9)11-12)5-4-6-2-3-6/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole?
3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole has a molecular weight of 230.11 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-cyclopropylethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 152869768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).