ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate

C10H11N3O3S — CID 660624

IUPACethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C10H11N3O3S/c1-2-15-9(14)8-4-3-7(16-8)5-17-10-11-6-12-13-10/h3-4,6H,2,5H2,1H3,(H,11,12,13)
InChIKeyJOJQMDMDNISTII-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.87
Rot. Bonds5

About ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate

ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate (PubChem CID 660624) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
PubChem CID660624
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Nameethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C10H11N3O3S/c1-2-15-9(14)8-4-3-7(16-8)5-17-10-11-6-12-13-10/h3-4,6H,2,5H2,1H3,(H,11,12,13)
InChIKeyJOJQMDMDNISTII-UHFFFAOYSA-N
XLogP1.87
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366
N-[(5-methylpyrazin-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50954012
N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 133121555
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50948922
N-[[5-(methoxymethyl)pyrazolidin-3-yl]methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 75595329
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 44774774
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8706672
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate (CID 660624) is ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate is CCOC(=O)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is JOJQMDMDNISTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-2-15-9(14)8-4-3-7(16-8)5-17-10-11-6-12-13-10/h3-4,6H,2,5H2,1H3,(H,11,12,13).
What are the key properties of ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate?
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).