3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole

C13H22BrN3 — CID 115399755

IUPAC3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1C(C)(C)C1(C)C
InChIInChI=1S/C13H22BrN3/c1-6-7-17-9(8-14)15-16-11(17)10-12(2,3)13(10,4)5/h10H,6-8H2,1-5H3
InChIKeyLMPSFDYTRJZPBG-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.73
Rot. Bonds4

About 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole

3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole (PubChem CID 115399755) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
PubChem CID115399755
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1C(C)(C)C1(C)C
InChIInChI=1S/C13H22BrN3/c1-6-7-17-9(8-14)15-16-11(17)10-12(2,3)13(10,4)5/h10H,6-8H2,1-5H3
InChIKeyLMPSFDYTRJZPBG-UHFFFAOYSA-N
XLogP3.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole
CID 107186407
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829449
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-cyclopropyl-4,5-dipropyl-1,2,4-triazole
CID 144754875
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
CID 115399778
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole (CID 115399755) is 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole is CCCn1c(CBr)nnc1C1C(C)(C)C1(C)C.
What is the InChIKey of 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole?
The InChIKey is LMPSFDYTRJZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-6-7-17-9(8-14)15-16-11(17)10-12(2,3)13(10,4)5/h10H,6-8H2,1-5H3.
What are the key properties of 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole?
3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole has a molecular weight of 300.24 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 115399755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).