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

C21H19N3O4S — CID 18122401

IUPACmethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(-c2ccoc2C)n1Cc1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-14-17(9-11-27-14)19-22-23-21(24(19)12-15-6-4-3-5-7-15)29-13-16-8-10-28-18(16)20(25)26-2/h3-11H,12-13H2,1-2H3
InChIKeyKZQJCHXULIDLIZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.57
Rot. Bonds7

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

methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 18122401) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID18122401
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namemethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(-c2ccoc2C)n1Cc1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-14-17(9-11-27-14)19-22-23-21(24(19)12-15-6-4-3-5-7-15)29-13-16-8-10-28-18(16)20(25)26-2/h3-11H,12-13H2,1-2H3
InChIKeyKZQJCHXULIDLIZ-UHFFFAOYSA-N
XLogP4.57
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 16542668
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51141119
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 51141121
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989221
methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 18122362
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7391037
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2652001
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
3-amino-2-[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4854938
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 18122401) is methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nnc(-c2ccoc2C)n1Cc1ccccc1.
What is the InChIKey of methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is KZQJCHXULIDLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-17(9-11-27-14)19-22-23-21(24(19)12-15-6-4-3-5-7-15)29-13-16-8-10-28-18(16)20(25)26-2/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 18122401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).