3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole

C13H13BrClN3 — CID 61338312

IUPAC3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
SMILESClc1cc(Br)ccc1-c1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H13BrClN3/c14-9-5-6-10(11(15)7-9)13-16-12(17-18-13)8-3-1-2-4-8/h5-8H,1-4H2,(H,16,17,18)
InChIKeyUAXJVKZOASSEGV-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.55
Rot. Bonds2

About 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole

3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole (PubChem CID 61338312) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
PubChem CID61338312
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole
SMILESClc1cc(Br)ccc1-c1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H13BrClN3/c14-9-5-6-10(11(15)7-9)13-16-12(17-18-13)8-3-1-2-4-8/h5-8H,1-4H2,(H,16,17,18)
InChIKeyUAXJVKZOASSEGV-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole (CID 61338312) is 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole is Clc1cc(Br)ccc1-c1n[nH]c(C2CCCC2)n1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
The InChIKey is UAXJVKZOASSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c14-9-5-6-10(11(15)7-9)13-16-12(17-18-13)8-3-1-2-4-8/h5-8H,1-4H2,(H,16,17,18).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole?
3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole has a molecular weight of 326.63 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-cyclopentyl-1H-1,2,4-triazole is sourced from PubChem (CID 61338312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).