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

C22H16F3N3O3S — CID 83274394

IUPACmethyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O3S/c1-30-20(29)17-9-3-2-6-14(17)13-32-21-27-26-19(18-10-5-11-31-18)28(21)16-8-4-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3
InChIKeyBBPDFEVCCFECIS-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.62
Rot. Bonds6

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

methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 83274394) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID83274394
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Namemethyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O3S/c1-30-20(29)17-9-3-2-6-14(17)13-32-21-27-26-19(18-10-5-11-31-18)28(21)16-8-4-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3
InChIKeyBBPDFEVCCFECIS-UHFFFAOYSA-N
XLogP5.62
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
N-(furan-2-ylmethyl)-2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275899
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42731617
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 1199335
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18830288
N-(2-methoxyethyl)-2-[[5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83283967
2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 83275897
[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734521
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91634218
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 3997033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 83274394) is methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is BBPDFEVCCFECIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-30-20(29)17-9-3-2-6-14(17)13-32-21-27-26-19(18-10-5-11-31-18)28(21)16-8-4-7-15(12-16)22(23,24)25/h2-12H,13H2,1H3.
What are the key properties of methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 459.45 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 83274394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).