3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C11H10BrF2N3OS — CID 114166570

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2c(F)ccc(Br)c2F)n[nH]c1=O
InChIInChI=1S/C11H10BrF2N3OS/c1-2-17-10(18)15-16-11(17)19-5-6-8(13)4-3-7(12)9(6)14/h3-4H,2,5H2,1H3,(H,15,18)
InChIKeyJHFSXKWRTDWPRY-UHFFFAOYSA-N
MW350.19 g/mol
LogP2.92
Rot. Bonds4

About 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 114166570) has the molecular formula C11H10BrF2N3OS and a molecular weight of 350.19 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID114166570
Molecular FormulaC11H10BrF2N3OS
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2c(F)ccc(Br)c2F)n[nH]c1=O
InChIInChI=1S/C11H10BrF2N3OS/c1-2-17-10(18)15-16-11(17)19-5-6-8(13)4-3-7(12)9(6)14/h3-4H,2,5H2,1H3,(H,15,18)
InChIKeyJHFSXKWRTDWPRY-UHFFFAOYSA-N
XLogP2.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one 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-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626269
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 60704214
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 55129328
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
3-[(2-amino-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 55201730
4-ethyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-one
CID 60626329
4-ethyl-3-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 55129051

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 114166570) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2c(F)ccc(Br)c2F)n[nH]c1=O.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JHFSXKWRTDWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3OS/c1-2-17-10(18)15-16-11(17)19-5-6-8(13)4-3-7(12)9(6)14/h3-4H,2,5H2,1H3,(H,15,18).
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 350.19 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114166570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).