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

C10H9BrFN3S — CID 55029322

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C10H9BrFN3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyLJZLJDKHDUOTSG-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.31
Rot. Bonds3

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 55029322) has the molecular formula C10H9BrFN3S and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID55029322
Molecular FormulaC10H9BrFN3S
Molecular Weight302.17 g/mol
Exact Mass300.97
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C10H9BrFN3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyLJZLJDKHDUOTSG-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 130771180
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55530904
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 7491445
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 17456629
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 55029322) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2ccc(Br)cc2F)n[nH]1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is LJZLJDKHDUOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 302.17 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 55029322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).