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

C17H17N3O4S — CID 2215236

IUPACmethyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-23-12-6-4-11(5-7-12)15-18-17(20-19-15)25-10-13-8-9-14(24-13)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,18,19,20)
InChIKeyVMAWLVFGHSACQX-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.54
Rot. Bonds7

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

methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 2215236) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID2215236
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Namemethyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-23-12-6-4-11(5-7-12)15-18-17(20-19-15)25-10-13-8-9-14(24-13)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,18,19,20)
InChIKeyVMAWLVFGHSACQX-UHFFFAOYSA-N
XLogP3.54
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 2215236) is methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is CCOc1ccc(-c2nc(SCc3ccc(C(=O)OC)o3)n[nH]2)cc1.
What is the InChIKey of methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is VMAWLVFGHSACQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-23-12-6-4-11(5-7-12)15-18-17(20-19-15)25-10-13-8-9-14(24-13)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2215236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).