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

C12H8BrFN4O2S — CID 172552686

IUPAC2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
SMILESCc1nc(Br)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F
InChIInChI=1S/C12H8BrFN4O2S/c1-6-10(21-11(13)17-6)20-9-3-2-7(4-8(9)14)18-12(19)15-5-16-18/h2-5H,1H3,(H,15,16,19)
InChIKeyPHJQDXRUYACENV-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.02
Rot. Bonds3

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

2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one (PubChem CID 172552686) has the molecular formula C12H8BrFN4O2S and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
PubChem CID172552686
Molecular FormulaC12H8BrFN4O2S
Molecular Weight371.19 g/mol
Exact Mass369.95
IUPAC Name2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
SMILESCc1nc(Br)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F
InChIInChI=1S/C12H8BrFN4O2S/c1-6-10(21-11(13)17-6)20-9-3-2-7(4-8(9)14)18-12(19)15-5-16-18/h2-5H,1H3,(H,15,16,19)
InChIKeyPHJQDXRUYACENV-UHFFFAOYSA-N
XLogP3.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 172552643
2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 135411143
5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770064
5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
CID 141266966
2-(2,4-difluorophenyl)-4H-1,2,4-triazol-3-one
CID 137200433
(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 176770019
4-(4-bromo-2-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676189
2-(3-fluoro-4-methoxyphenyl)pyrazol-3-amine
CID 67052556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one (CID 172552686) is 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one is Cc1nc(Br)sc1Oc1ccc(-n2nc[nH]c2=O)cc1F.
What is the InChIKey of 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is PHJQDXRUYACENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN4O2S/c1-6-10(21-11(13)17-6)20-9-3-2-7(4-8(9)14)18-12(19)15-5-16-18/h2-5H,1H3,(H,15,16,19).
What are the key properties of 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one?
2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 371.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 172552686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).