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

C21H17N3O3S — CID 4813966

IUPACmethyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1
InChIInChI=1S/C21H17N3O3S/c1-26-20(25)18-13-12-17(27-18)14-28-21-23-22-19(15-8-4-2-5-9-15)24(21)16-10-6-3-7-11-16/h2-13H,14H2,1H3
InChIKeyZNVPHNZAUNXYSV-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.61
Rot. Bonds6

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

methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 4813966) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID4813966
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1
InChIInChI=1S/C21H17N3O3S/c1-26-20(25)18-13-12-17(27-18)14-28-21-23-22-19(15-8-4-2-5-9-15)24(21)16-10-6-3-7-11-16/h2-13H,14H2,1H3
InChIKeyZNVPHNZAUNXYSV-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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 4813966) is methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)o1.
What is the InChIKey of methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ZNVPHNZAUNXYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-20(25)18-13-12-17(27-18)14-28-21-23-22-19(15-8-4-2-5-9-15)24(21)16-10-6-3-7-11-16/h2-13H,14H2,1H3.
What are the key properties of methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate 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 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 4813966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).