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

C9H7BrFN3S — CID 79671099

IUPAC5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cc(Br)cc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H7BrFN3S/c10-7-1-6(2-8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCAURSTYFIAMRCE-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.00
Rot. Bonds3

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

5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 79671099) has the molecular formula C9H7BrFN3S and a molecular weight of 288.15 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID79671099
Molecular FormulaC9H7BrFN3S
Molecular Weight288.15 g/mol
Exact Mass286.95
IUPAC Name5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cc(Br)cc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H7BrFN3S/c10-7-1-6(2-8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCAURSTYFIAMRCE-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-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-[3-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 79710131
5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 5273663
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 79679829
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-oxazole
CID 106924329
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 79701306
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 79680018
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
5-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 142174785
N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467300
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001487
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 79671099) is 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1cc(Br)cc(CSc2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is CAURSTYFIAMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3S/c10-7-1-6(2-8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 288.15 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 79671099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).