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

C13H22BrN3 — CID 106829449

IUPAC3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1(C)CCCCC1
InChIInChI=1S/C13H22BrN3/c1-3-9-17-11(10-14)15-16-12(17)13(2)7-5-4-6-8-13/h3-10H2,1-2H3
InChIKeyRIERZRQKZWDBBY-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.80
Rot. Bonds4

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

3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole (PubChem CID 106829449) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
PubChem CID106829449
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1(C)CCCCC1
InChIInChI=1S/C13H22BrN3/c1-3-9-17-11(10-14)15-16-12(17)13(2)7-5-4-6-8-13/h3-10H2,1-2H3
InChIKeyRIERZRQKZWDBBY-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole (CID 106829449) is 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1C1(C)CCCCC1.
What is the InChIKey of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole?
The InChIKey is RIERZRQKZWDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-9-17-11(10-14)15-16-12(17)13(2)7-5-4-6-8-13/h3-10H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole has a molecular weight of 300.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 106829449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).