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

C17H15BrFN3S — CID 2113182

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccc(Br)cc3F)n2C)c1
InChIInChI=1S/C17H15BrFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3
InChIKeyMPHFFHLFZTVWJE-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.98
Rot. Bonds4

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (PubChem CID 2113182) has the molecular formula C17H15BrFN3S and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
PubChem CID2113182
Molecular FormulaC17H15BrFN3S
Molecular Weight392.30 g/mol
Exact Mass391.02
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCc3ccc(Br)cc3F)n2C)c1
InChIInChI=1S/C17H15BrFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3
InChIKeyMPHFFHLFZTVWJE-UHFFFAOYSA-N
XLogP4.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.98
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-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole (CID 2113182) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-c2nnc(SCc3ccc(Br)cc3F)n2C)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is MPHFFHLFZTVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3S/c1-11-4-3-5-12(8-11)16-20-21-17(22(16)2)23-10-13-6-7-14(18)9-15(13)19/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 392.30 g/mol, XLogP of 4.98, 4 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-methyl-5-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2113182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).