2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

C13H9BrF2N4OS — CID 172552576

IUPAC2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nc(Br)sc1-n1ncn(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C13H9BrF2N4OS/c1-7-11(22-12(14)18-7)20-13(21)19(6-17-20)5-8-9(15)3-2-4-10(8)16/h2-4,6H,5H2,1H3
InChIKeyUUJWEESNJPVCOR-UHFFFAOYSA-N
MW387.21 g/mol
LogP2.89
Rot. Bonds3

About 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one

2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 172552576) has the molecular formula C13H9BrF2N4OS and a molecular weight of 387.21 g/mol. Its IUPAC name is 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID172552576
Molecular FormulaC13H9BrF2N4OS
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1nc(Br)sc1-n1ncn(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C13H9BrF2N4OS/c1-7-11(22-12(14)18-7)20-13(21)19(6-17-20)5-8-9(15)3-2-4-10(8)16/h2-4,6H,5H2,1H3
InChIKeyUUJWEESNJPVCOR-UHFFFAOYSA-N
XLogP2.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176770181
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
CID 172552708
1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]phenyl]methyl]-5-isocyanopyridin-2-one
CID 176769788
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
5-amino-1-[(2,6-difluorophenyl)methyl]-4-methylpyridin-2-one
CID 114930189
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one (CID 172552576) is 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is Cc1nc(Br)sc1-n1ncn(Cc2c(F)cccc2F)c1=O.
What is the InChIKey of 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is UUJWEESNJPVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N4OS/c1-7-11(22-12(14)18-7)20-13(21)19(6-17-20)5-8-9(15)3-2-4-10(8)16/h2-4,6H,5H2,1H3.
What are the key properties of 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one?
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 387.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 172552576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).