3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H11BrFN3OS — CID 47115831

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Br)cc2F)n1C1CC1
InChIInChI=1S/C12H11BrFN3OS/c13-8-2-1-7(10(14)5-8)6-19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,15,18)
InChIKeyMTFJHVQQXCUFGP-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.10
Rot. Bonds4

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 47115831) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID47115831
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccc(Br)cc2F)n1C1CC1
InChIInChI=1S/C12H11BrFN3OS/c13-8-2-1-7(10(14)5-8)6-19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,15,18)
InChIKeyMTFJHVQQXCUFGP-UHFFFAOYSA-N
XLogP3.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115558378
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884774
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580153
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 107352732
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883791
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 47115831) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccc(Br)cc2F)n1C1CC1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is MTFJHVQQXCUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c13-8-2-1-7(10(14)5-8)6-19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H,15,18).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 344.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47115831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).