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

C16H15N3O4S — CID 972316

IUPACmethyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)o1
InChIInChI=1S/C16H15N3O4S/c1-21-12-6-4-3-5-11(12)14-17-16(19-18-14)24-9-10-7-8-13(23-10)15(20)22-2/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyXGBDGRSOGFPVTQ-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.15
Rot. Bonds6

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

methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 972316) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID972316
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Namemethyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)o1
InChIInChI=1S/C16H15N3O4S/c1-21-12-6-4-3-5-11(12)14-17-16(19-18-14)24-9-10-7-8-13(23-10)15(20)22-2/h3-8H,9H2,1-2H3,(H,17,18,19)
InChIKeyXGBDGRSOGFPVTQ-UHFFFAOYSA-N
XLogP3.15
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 972316) is methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)o1.
What is the InChIKey of methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is XGBDGRSOGFPVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-21-12-6-4-3-5-11(12)14-17-16(19-18-14)24-9-10-7-8-13(23-10)15(20)22-2/h3-8H,9H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 972316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).