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

C16H15N3O4 — CID 71916921

IUPACmethyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(COc2ccccc2-c2ncn[nH]2)cc1C
InChIInChI=1S/C16H15N3O4/c1-10-7-11(23-14(10)16(20)21-2)8-22-13-6-4-3-5-12(13)15-17-9-18-19-15/h3-7,9H,8H2,1-2H3,(H,17,18,19)
InChIKeyJANJHEZDCVSWRT-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.74
Rot. Bonds5

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

methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate (PubChem CID 71916921) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate
PubChem CID71916921
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(COc2ccccc2-c2ncn[nH]2)cc1C
InChIInChI=1S/C16H15N3O4/c1-10-7-11(23-14(10)16(20)21-2)8-22-13-6-4-3-5-12(13)15-17-9-18-19-15/h3-7,9H,8H2,1-2H3,(H,17,18,19)
InChIKeyJANJHEZDCVSWRT-UHFFFAOYSA-N
XLogP2.74
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate (CID 71916921) is methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate is COC(=O)c1oc(COc2ccccc2-c2ncn[nH]2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate?
The InChIKey is JANJHEZDCVSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10-7-11(23-14(10)16(20)21-2)8-22-13-6-4-3-5-12(13)15-17-9-18-19-15/h3-7,9H,8H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate?
methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[[2-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 71916921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).