(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H19N3O4S — CID 86953790

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2oc3ccccc3c2C)nnc1-c1ccco1
InChIInChI=1S/C20H19N3O4S/c1-3-23-19(16-9-6-10-25-16)21-22-20(23)28-12-18(24)26-11-17-13(2)14-7-4-5-8-15(14)27-17/h4-10H,3,11-12H2,1-2H3
InChIKeyCGKGICRFQALHQZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.45
Rot. Bonds7

About (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 86953790) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID86953790
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2oc3ccccc3c2C)nnc1-c1ccco1
InChIInChI=1S/C20H19N3O4S/c1-3-23-19(16-9-6-10-25-16)21-22-20(23)28-12-18(24)26-11-17-13(2)14-7-4-5-8-15(14)27-17/h4-10H,3,11-12H2,1-2H3
InChIKeyCGKGICRFQALHQZ-UHFFFAOYSA-N
XLogP4.45
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359421
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738005
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 92786820
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359525
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4878130

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 86953790) is (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2oc3ccccc3c2C)nnc1-c1ccco1.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CGKGICRFQALHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-23-19(16-9-6-10-25-16)21-22-20(23)28-12-18(24)26-11-17-13(2)14-7-4-5-8-15(14)27-17/h4-10H,3,11-12H2,1-2H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 397.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 86953790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).