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

C11H11BrFN3S — CID 60626175

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Br)cc2F)n1C
InChIInChI=1S/C11H11BrFN3S/c1-7-14-15-11(16(7)2)17-6-8-3-4-9(12)5-10(8)13/h3-5H,6H2,1-2H3
InChIKeyKBTAQAPGKWILCL-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.32
Rot. Bonds3

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 60626175) has the molecular formula C11H11BrFN3S and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID60626175
Molecular FormulaC11H11BrFN3S
Molecular Weight316.20 g/mol
Exact Mass314.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Br)cc2F)n1C
InChIInChI=1S/C11H11BrFN3S/c1-7-14-15-11(16(7)2)17-6-8-3-4-9(12)5-10(8)13/h3-5H,6H2,1-2H3
InChIKeyKBTAQAPGKWILCL-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 2113182
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 47115164
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7646433
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17498848
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 63539433
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63458608

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 60626175) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCc2ccc(Br)cc2F)n1C.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is KBTAQAPGKWILCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3S/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-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 316.20 g/mol, XLogP of 3.32, 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-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 60626175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).