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

C23H21N3O3S — CID 7207283

IUPACmethyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)o1
InChIInChI=1S/C23H21N3O3S/c1-16-8-6-7-11-19(16)26-21(14-17-9-4-3-5-10-17)24-25-23(26)30-15-18-12-13-20(29-18)22(27)28-2/h3-13H,14-15H2,1-2H3
InChIKeyPDMJOIFQIYMLAD-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.84
Rot. Bonds7

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

methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7207283) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7207283
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)o1
InChIInChI=1S/C23H21N3O3S/c1-16-8-6-7-11-19(16)26-21(14-17-9-4-3-5-10-17)24-25-23(26)30-15-18-12-13-20(29-18)22(27)28-2/h3-13H,14-15H2,1-2H3
InChIKeyPDMJOIFQIYMLAD-UHFFFAOYSA-N
XLogP4.84
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
methyl 5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8018645
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
methyl 5-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]furan-2-carboxylate
CID 24501080
methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
methyl 5-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 112774346
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
methyl 5-[(4-methylquinolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2098683
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 7207283) is methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2C)o1.
What is the InChIKey of methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PDMJOIFQIYMLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-8-6-7-11-19(16)26-21(14-17-9-4-3-5-10-17)24-25-23(26)30-15-18-12-13-20(29-18)22(27)28-2/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).