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

C16H14N4O4S — CID 2206719

IUPACmethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C16H14N4O4S/c1-23-15(22)10-5-2-3-6-11(10)17-13(21)9-25-16-18-14(19-20-16)12-7-4-8-24-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyRRVRFDSVDGIGEI-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.58
Rot. Bonds6

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

methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2206719) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2206719
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Namemethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C16H14N4O4S/c1-23-15(22)10-5-2-3-6-11(10)17-13(21)9-25-16-18-14(19-20-16)12-7-4-8-24-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyRRVRFDSVDGIGEI-UHFFFAOYSA-N
XLogP2.58
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2206719) is methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RRVRFDSVDGIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-23-15(22)10-5-2-3-6-11(10)17-13(21)9-25-16-18-14(19-20-16)12-7-4-8-24-12/h2-8H,9H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 358.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2206719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).