methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate

C24H23FN4O3S — CID 135231555

IUPACmethyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(C)F)cc4)cs3)nc2C)c1
InChIInChI=1S/C24H23FN4O3S/c1-15-26-21(28-29(15)13-16-6-5-7-18(12-16)23(30)31-4)22-27-20(14-33-22)17-8-10-19(11-9-17)32-24(2,3)25/h5-12,14H,13H2,1-4H3
InChIKeyNJADYXLEDKOQDV-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.30
Rot. Bonds7

About methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate

methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate (PubChem CID 135231555) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate
PubChem CID135231555
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Namemethyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(C)F)cc4)cs3)nc2C)c1
InChIInChI=1S/C24H23FN4O3S/c1-15-26-21(28-29(15)13-16-6-5-7-18(12-16)23(30)31-4)22-27-20(14-33-22)17-8-10-19(11-9-17)32-24(2,3)25/h5-12,14H,13H2,1-4H3
InChIKeyNJADYXLEDKOQDV-UHFFFAOYSA-N
XLogP5.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 135231682
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
2-chloro-4-(chloromethyl)pyridine;2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 157080568
[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]-(3-nitrosoazetidin-1-yl)methanone
CID 135231559
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 159767943
N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
CID 135231676
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
CID 158174121
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate
CID 19587299
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate (CID 135231555) is methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(C)(C)F)cc4)cs3)nc2C)c1.
What is the InChIKey of methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate?
The InChIKey is NJADYXLEDKOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-15-26-21(28-29(15)13-16-6-5-7-18(12-16)23(30)31-4)22-27-20(14-33-22)17-8-10-19(11-9-17)32-24(2,3)25/h5-12,14H,13H2,1-4H3.
What are the key properties of methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate?
methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate has a molecular weight of 466.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 135231555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).