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

C21H17N3O3S — CID 993869

IUPACmethyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-20(25)16-8-5-7-15(13-16)14-28-21-23-22-19(18-11-6-12-27-18)24(21)17-9-3-2-4-10-17/h2-13H,14H2,1H3
InChIKeyWPBWTLIGRHVFAF-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.61
Rot. Bonds6

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

methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 993869) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID993869
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-20(25)16-8-5-7-15(13-16)14-28-21-23-22-19(18-11-6-12-27-18)24(21)17-9-3-2-4-10-17/h2-13H,14H2,1H3
InChIKeyWPBWTLIGRHVFAF-UHFFFAOYSA-N
XLogP4.61
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-[5-Furan-2-yl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 855326
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
3-[[5-(Furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4879369
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 647651
2-[[5-[(2,4-Dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 648696
(5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 652024
Ethyl 2-(5-(2-furyl)-4-phenyl-1,2,4-triazol-3-ylthio)acetate
CID 736528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 993869) is methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is WPBWTLIGRHVFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-20(25)16-8-5-7-15(13-16)14-28-21-23-22-19(18-11-6-12-27-18)24(21)17-9-3-2-4-10-17/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 993869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).