3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

C11H11BrClN3S — CID 115598151

IUPAC3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Br)cc2Cl)n1C
InChIInChI=1S/C11H11BrClN3S/c1-7-14-15-11(16(7)2)17-6-8-3-4-9(12)5-10(8)13/h3-5H,6H2,1-2H3
InChIKeyVINGPEZJGXSFRF-UHFFFAOYSA-N
MW332.65 g/mol
LogP3.83
Rot. Bonds3

About 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 115598151) has the molecular formula C11H11BrClN3S and a molecular weight of 332.65 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID115598151
Molecular FormulaC11H11BrClN3S
Molecular Weight332.65 g/mol
Exact Mass330.95
IUPAC Name3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Br)cc2Cl)n1C
InChIInChI=1S/C11H11BrClN3S/c1-7-14-15-11(16(7)2)17-6-8-3-4-9(12)5-10(8)13/h3-5H,6H2,1-2H3
InChIKeyVINGPEZJGXSFRF-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 115598151) is 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCc2ccc(Br)cc2Cl)n1C.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is VINGPEZJGXSFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3S/c1-7-14-15-11(16(7)2)17-6-8-3-4-9(12)5-10(8)13/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 332.65 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 115598151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).