3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

C15H13BrFN3S2 — CID 134010914

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1CSc1nncn1CCc1cccs1
InChIInChI=1S/C15H13BrFN3S2/c16-12-4-3-11(14(17)8-12)9-22-15-19-18-10-20(15)6-5-13-2-1-7-21-13/h1-4,7-8,10H,5-6,9H2
InChIKeyPSEUTZSTTQKVGH-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.78
Rot. Bonds6

About 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (PubChem CID 134010914) has the molecular formula C15H13BrFN3S2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
PubChem CID134010914
Molecular FormulaC15H13BrFN3S2
Molecular Weight398.33 g/mol
Exact Mass396.97
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1CSc1nncn1CCc1cccs1
InChIInChI=1S/C15H13BrFN3S2/c16-12-4-3-11(14(17)8-12)9-22-15-19-18-10-20(15)6-5-13-2-1-7-21-13/h1-4,7-8,10H,5-6,9H2
InChIKeyPSEUTZSTTQKVGH-UHFFFAOYSA-N
XLogP4.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579593
5-(4-fluorophenyl)-3-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 37283449
5-(4-fluorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 37283498
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51294578
1-butyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 134010865
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79038374
3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 78832139
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
CID 24623017

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole (CID 134010914) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is Fc1cc(Br)ccc1CSc1nncn1CCc1cccs1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
The InChIKey is PSEUTZSTTQKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S2/c16-12-4-3-11(14(17)8-12)9-22-15-19-18-10-20(15)6-5-13-2-1-7-21-13/h1-4,7-8,10H,5-6,9H2.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole has a molecular weight of 398.33 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 134010914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).