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

C7H5BrFN3OS — CID 154597446

IUPAC4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1sc(Br)cc1F
InChIInChI=1S/C7H5BrFN3OS/c8-6-1-4(9)5(14-6)2-12-3-10-11-7(12)13/h1,3H,2H2,(H,11,13)
InChIKeyGUBPDEIYWPFLDL-UHFFFAOYSA-N
MW278.11 g/mol
LogP1.58
Rot. Bonds2

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

4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 154597446) has the molecular formula C7H5BrFN3OS and a molecular weight of 278.11 g/mol. Its IUPAC name is 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID154597446
Molecular FormulaC7H5BrFN3OS
Molecular Weight278.11 g/mol
Exact Mass276.93
IUPAC Name4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1sc(Br)cc1F
InChIInChI=1S/C7H5BrFN3OS/c8-6-1-4(9)5(14-6)2-12-3-10-11-7(12)13/h1,3H,2H2,(H,11,13)
InChIKeyGUBPDEIYWPFLDL-UHFFFAOYSA-N
XLogP1.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one (CID 154597446) is 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1sc(Br)cc1F.
What is the InChIKey of 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GUBPDEIYWPFLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFN3OS/c8-6-1-4(9)5(14-6)2-12-3-10-11-7(12)13/h1,3H,2H2,(H,11,13).
What are the key properties of 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one?
4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 278.11 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-fluorothiophen-2-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 154597446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).