4-(bromomethyl)-1-(cyclopentylmethyl)triazole

C9H14BrN3 — CID 62400118

IUPAC4-(bromomethyl)-1-(cyclopentylmethyl)triazole
SMILESBrCc1cn(CC2CCCC2)nn1
InChIInChI=1S/C9H14BrN3/c10-5-9-7-13(12-11-9)6-8-3-1-2-4-8/h7-8H,1-6H2
InChIKeyDZSSAMPGTHMWBG-UHFFFAOYSA-N
MW244.14 g/mol
LogP2.36
Rot. Bonds3

About 4-(bromomethyl)-1-(cyclopentylmethyl)triazole

4-(bromomethyl)-1-(cyclopentylmethyl)triazole (PubChem CID 62400118) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(cyclopentylmethyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(cyclopentylmethyl)triazole
PubChem CID62400118
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name4-(bromomethyl)-1-(cyclopentylmethyl)triazole
SMILESBrCc1cn(CC2CCCC2)nn1
InChIInChI=1S/C9H14BrN3/c10-5-9-7-13(12-11-9)6-8-3-1-2-4-8/h7-8H,1-6H2
InChIKeyDZSSAMPGTHMWBG-UHFFFAOYSA-N
XLogP2.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.36
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 4-(bromomethyl)-1-(cyclopentylmethyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(cyclopentylmethyl)triazole (CID 62400118) is 4-(bromomethyl)-1-(cyclopentylmethyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(cyclopentylmethyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(cyclopentylmethyl)triazole is BrCc1cn(CC2CCCC2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(cyclopentylmethyl)triazole?
The InChIKey is DZSSAMPGTHMWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c10-5-9-7-13(12-11-9)6-8-3-1-2-4-8/h7-8H,1-6H2.
What are the key properties of 4-(bromomethyl)-1-(cyclopentylmethyl)triazole?
4-(bromomethyl)-1-(cyclopentylmethyl)triazole has a molecular weight of 244.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(cyclopentylmethyl)triazole is sourced from PubChem (CID 62400118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).