1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate

C24H24F3N3O4S — CID 67548225

IUPAC1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
SMILESCOC(=O)C(C)(C)Sc1ccc(C(=O)OC(C)c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C24H24F3N3O4S/c1-15(20-14-30(29-28-20)13-16-5-9-18(10-6-16)24(25,26)27)34-21(31)17-7-11-19(12-8-17)35-23(2,3)22(32)33-4/h5-12,14-15H,13H2,1-4H3
InChIKeyMBYOKEZDJKKXJM-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.31
Rot. Bonds8

About 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate

1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate (PubChem CID 67548225) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Name1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
PubChem CID67548225
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
SMILESCOC(=O)C(C)(C)Sc1ccc(C(=O)OC(C)c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C24H24F3N3O4S/c1-15(20-14-30(29-28-20)13-16-5-9-18(10-6-16)24(25,26)27)34-21(31)17-7-11-19(12-8-17)35-23(2,3)22(32)33-4/h5-12,14-15H,13H2,1-4H3
InChIKeyMBYOKEZDJKKXJM-UHFFFAOYSA-N
XLogP5.31
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
CID 67549081
2-methyl-2-[4-[(1S)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethoxy]carbonylphenoxy]propanoic acid
CID 67548715
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 46701538
1-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]ethanol
CID 81444577
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
CID 140822100
1-(3-hydroxypropyl)-1-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]urea
CID 166313516
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione
CID 155513195
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
[1-[(4-phenylphenyl)methyl]pyrazol-4-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylbenzoate
CID 67547108
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate?
The IUPAC name of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate (CID 67548225) is 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate.
What is the SMILES notation for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate?
The canonical SMILES for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate is COC(=O)C(C)(C)Sc1ccc(C(=O)OC(C)c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate?
The InChIKey is MBYOKEZDJKKXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-15(20-14-30(29-28-20)13-16-5-9-18(10-6-16)24(25,26)27)34-21(31)17-7-11-19(12-8-17)35-23(2,3)22(32)33-4/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate?
1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate has a molecular weight of 507.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate is sourced from PubChem (CID 67548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).