methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate

C19H20N4O4S — CID 1328825

IUPACmethyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1
InChIInChI=1S/C19H20N4O4S/c1-13-21-22-19(23(13)11-14-6-4-3-5-7-14)28-12-17(24)20-10-15-8-9-16(27-15)18(25)26-2/h3-9H,10-12H2,1-2H3,(H,20,24)
InChIKeyHKHLJLGCMPEWDM-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.42
Rot. Bonds8

About methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate

methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate (PubChem CID 1328825) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate
PubChem CID1328825
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Namemethyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1
InChIInChI=1S/C19H20N4O4S/c1-13-21-22-19(23(13)11-14-6-4-3-5-7-14)28-12-17(24)20-10-15-8-9-16(27-15)18(25)26-2/h3-9H,10-12H2,1-2H3,(H,20,24)
InChIKeyHKHLJLGCMPEWDM-UHFFFAOYSA-N
XLogP2.42
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate (CID 1328825) is methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(=O)CSc2nnc(C)n2Cc2ccccc2)o1.
What is the InChIKey of methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate?
The InChIKey is HKHLJLGCMPEWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13-21-22-19(23(13)11-14-6-4-3-5-7-14)28-12-17(24)20-10-15-8-9-16(27-15)18(25)26-2/h3-9H,10-12H2,1-2H3,(H,20,24).
What are the key properties of methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate?
methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 1328825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).