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

C24H22F2N6O3S — CID 176770015

IUPAC2-[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
SMILESCc1nc(C(=O)N2CC(C)(N)C2)sc1Oc1ccc(-n2ncn(Cc3ccccc3F)c2=O)cc1F
InChIInChI=1S/C24H22F2N6O3S/c1-14-22(36-20(29-14)21(33)31-11-24(2,27)12-31)35-19-8-7-16(9-18(19)26)32-23(34)30(13-28-32)10-15-5-3-4-6-17(15)25/h3-9,13H,10-12,27H2,1-2H3
InChIKeyLTFMZKRKLCNNBQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.09
Rot. Bonds6

About 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

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 (PubChem CID 176770015) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176770015
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name2-[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
SMILESCc1nc(C(=O)N2CC(C)(N)C2)sc1Oc1ccc(-n2ncn(Cc3ccccc3F)c2=O)cc1F
InChIInChI=1S/C24H22F2N6O3S/c1-14-22(36-20(29-14)21(33)31-11-24(2,27)12-31)35-19-8-7-16(9-18(19)26)32-23(34)30(13-28-32)10-15-5-3-4-6-17(15)25/h3-9,13H,10-12,27H2,1-2H3
InChIKeyLTFMZKRKLCNNBQ-UHFFFAOYSA-N
XLogP3.09
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
2-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-1,3-thiazole-5-carbaldehyde
CID 172552756
2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 172552686
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
5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 172552643
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769905
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552576
2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C(=O)N2CC(C)(N)C2)sc1Oc1ccc(-n2ncn(Cc3ccccc3F)c2=O)cc1F.
What is the InChIKey of 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?
The InChIKey is LTFMZKRKLCNNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-14-22(36-20(29-14)21(33)31-11-24(2,27)12-31)35-19-8-7-16(9-18(19)26)32-23(34)30(13-28-32)10-15-5-3-4-6-17(15)25/h3-9,13H,10-12,27H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 512.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176770015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).