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

C11H13N3O3S — CID 741349

IUPACmethyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCc1nc(SCc2ccc(C(=O)OC)o2)n[nH]1
InChIInChI=1S/C11H13N3O3S/c1-3-9-12-11(14-13-9)18-6-7-4-5-8(17-7)10(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyMRUVLQCYECBYFX-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.04
Rot. Bonds5

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

methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 741349) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID741349
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCc1nc(SCc2ccc(C(=O)OC)o2)n[nH]1
InChIInChI=1S/C11H13N3O3S/c1-3-9-12-11(14-13-9)18-6-7-4-5-8(17-7)10(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyMRUVLQCYECBYFX-UHFFFAOYSA-N
XLogP2.04
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 741349) is methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCc1nc(SCc2ccc(C(=O)OC)o2)n[nH]1.
What is the InChIKey of methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MRUVLQCYECBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-9-12-11(14-13-9)18-6-7-4-5-8(17-7)10(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 741349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).