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

C11H14N4O3S — CID 645352

IUPACmethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
InChIInChI=1S/C11H14N4O3S/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2/h4-5H,3,6,12H2,1-2H3
InChIKeyFSISNKIJFLVJCO-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.23
Rot. Bonds5

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

methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 645352) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID645352
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Namemethyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
InChIInChI=1S/C11H14N4O3S/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2/h4-5H,3,6,12H2,1-2H3
InChIKeyFSISNKIJFLVJCO-UHFFFAOYSA-N
XLogP1.23
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 645352) is methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCc1nnc(SCc2ccc(C(=O)OC)o2)n1N.
What is the InChIKey of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is FSISNKIJFLVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-3-9-13-14-11(15(9)12)19-6-7-4-5-8(18-7)10(16)17-2/h4-5H,3,6,12H2,1-2H3.
What are the key properties of methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).