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

C11H14N4O3S — CID 741344

IUPACethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nnc(C)n2N)o1
InChIInChI=1S/C11H14N4O3S/c1-3-17-10(16)9-5-4-8(18-9)6-19-11-14-13-7(2)15(11)12/h4-5H,3,6,12H2,1-2H3
InChIKeyPTZCQNYRANMGRK-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.36
Rot. Bonds5

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

ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 741344) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID741344
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Nameethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nnc(C)n2N)o1
InChIInChI=1S/C11H14N4O3S/c1-3-17-10(16)9-5-4-8(18-9)6-19-11-14-13-7(2)15(11)12/h4-5H,3,6,12H2,1-2H3
InChIKeyPTZCQNYRANMGRK-UHFFFAOYSA-N
XLogP1.36
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 741344) is ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCOC(=O)c1ccc(CSc2nnc(C)n2N)o1.
What is the InChIKey of ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PTZCQNYRANMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-3-17-10(16)9-5-4-8(18-9)6-19-11-14-13-7(2)15(11)12/h4-5H,3,6,12H2,1-2H3.
What are the key properties of ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 282.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 741344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).