5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole

C12H20BrN3 — CID 66049123

IUPAC5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CBr)CCCC1
InChIInChI=1S/C12H20BrN3/c1-10(2)16-11(14-9-15-16)7-12(8-13)5-3-4-6-12/h9-10H,3-8H2,1-2H3
InChIKeyRPDDSHKPEYHLGK-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.36
Rot. Bonds4

About 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66049123) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66049123
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CBr)CCCC1
InChIInChI=1S/C12H20BrN3/c1-10(2)16-11(14-9-15-16)7-12(8-13)5-3-4-6-12/h9-10H,3-8H2,1-2H3
InChIKeyRPDDSHKPEYHLGK-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.36
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 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 66049123) is 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(CBr)CCCC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is RPDDSHKPEYHLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-10(2)16-11(14-9-15-16)7-12(8-13)5-3-4-6-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 286.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66049123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).