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

C10H9BrFN3OS — CID 47106387

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN3OS/c1-15-9(16)13-14-10(15)17-5-6-2-3-7(11)4-8(6)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyPNANKTBVNUDPOY-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.30
Rot. Bonds3

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

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 47106387) has the molecular formula C10H9BrFN3OS and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID47106387
Molecular FormulaC10H9BrFN3OS
Molecular Weight318.17 g/mol
Exact Mass316.96
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2ccc(Br)cc2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN3OS/c1-15-9(16)13-14-10(15)17-5-6-2-3-7(11)4-8(6)12/h2-4H,5H2,1H3,(H,13,16)
InChIKeyPNANKTBVNUDPOY-UHFFFAOYSA-N
XLogP2.30
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(3-bromophenyl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 47106464
3-{[(2-bromophenyl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 60645617
3-[(4-bromophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 2448274
3-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 7455500
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
CID 8438420
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-butyl-1H-1,2,4-triazol-5-one
CID 16601527
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 30350063
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 41824723
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 41826903
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47059820
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106386
3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106419

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 47106387) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2ccc(Br)cc2F)n[nH]c1=O.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is PNANKTBVNUDPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3OS/c1-15-9(16)13-14-10(15)17-5-6-2-3-7(11)4-8(6)12/h2-4H,5H2,1H3,(H,13,16).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.17 g/mol, XLogP of 2.30, 3 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47106387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).