methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C23H20F3N5O2S — CID 57464233

IUPACmethyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c1-3-30-20(18-13-27-31(19(18)23(24,25)26)17-7-5-4-6-8-17)28-29-22(30)34-14-15-9-11-16(12-10-15)21(32)33-2/h4-13H,3,14H2,1-2H3
InChIKeyWJORAEFMESMYRR-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.25
Rot. Bonds7

About methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 57464233) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID57464233
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Namemethyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c1-3-30-20(18-13-27-31(19(18)23(24,25)26)17-7-5-4-6-8-17)28-29-22(30)34-14-15-9-11-16(12-10-15)21(32)33-2/h4-13H,3,14H2,1-2H3
InChIKeyWJORAEFMESMYRR-UHFFFAOYSA-N
XLogP5.25
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
Methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2118205
ethyl 4-({[4-amino-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoate
CID 1179061
methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2421602
ethyl 2-{[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238419
ethyl 2-{[({4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238937
Methyl 4-[[2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5309573
Methyl 4-[[4-methyl-5-(6-quinolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2823549
Ethyl 3-(2-((9-(4-fluorophenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl)thio)acetamido)benzoate
CID 45499479
Methyl 4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 44620922
methyl 2-(2-{[5-benzyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
CID 16832388
4-[[5-Pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 24718325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 57464233) is methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is WJORAEFMESMYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-3-30-20(18-13-27-31(19(18)23(24,25)26)17-7-5-4-6-8-17)28-29-22(30)34-14-15-9-11-16(12-10-15)21(32)33-2/h4-13H,3,14H2,1-2H3.
What are the key properties of methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-ethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 57464233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).