3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole

C20H20BrN3OS — CID 71521536

IUPAC3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20BrN3OS/c21-15-10-12-17(13-11-15)25-14-19-22-23-20(26-18-8-4-5-9-18)24(19)16-6-2-1-3-7-16/h1-3,6-7,10-13,18H,4-5,8-9,14H2
InChIKeyURYXHROEZHMALB-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.64
Rot. Bonds6

About 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole

3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 71521536) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID71521536
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole
SMILESBrc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H20BrN3OS/c21-15-10-12-17(13-11-15)25-14-19-22-23-20(26-18-8-4-5-9-18)24(19)16-6-2-1-3-7-16/h1-3,6-7,10-13,18H,4-5,8-9,14H2
InChIKeyURYXHROEZHMALB-UHFFFAOYSA-N
XLogP5.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole (CID 71521536) is 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole is Brc1ccc(OCc2nnc(SC3CCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is URYXHROEZHMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c21-15-10-12-17(13-11-15)25-14-19-22-23-20(26-18-8-4-5-9-18)24(19)16-6-2-1-3-7-16/h1-3,6-7,10-13,18H,4-5,8-9,14H2.
What are the key properties of 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole?
3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 430.37 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71521536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).