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

C11H13N3O3S — CID 740366

IUPACethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2n[nH]c(C)n2)o1
InChIInChI=1S/C11H13N3O3S/c1-3-16-10(15)9-5-4-8(17-9)6-18-11-12-7(2)13-14-11/h4-5H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyISWMXDPBLSHBQF-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.18
Rot. Bonds5

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

ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 740366) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID740366
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Nameethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2n[nH]c(C)n2)o1
InChIInChI=1S/C11H13N3O3S/c1-3-16-10(15)9-5-4-8(17-9)6-18-11-12-7(2)13-14-11/h4-5H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyISWMXDPBLSHBQF-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 5-{[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 2669729
methyl 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxylate
CID 2893905
Ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741342
methyl 5-{[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 741349
methyl 5-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 741345
methyl 5-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 741348
methyl 5-{[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
CID 895359
5-(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-furan-2-carboxylic acid methyl ester
CID 6603342
ethyl 5-[(1H-1,2,4-triazol-5-ylsulfanyl)methyl]furan-2-carboxylate
CID 660624
Ethyl 5-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741344
5-[2-(5-methylfuran-2-yl)ethenyl]-3-propan-2-ylsulfanyl-1H-1,2,4-triazole
CID 45835621
methyl 5-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}furan-2-carboxylate
CID 741347

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 740366) is ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCOC(=O)c1ccc(CSc2n[nH]c(C)n2)o1.
What is the InChIKey of ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ISWMXDPBLSHBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-16-10(15)9-5-4-8(17-9)6-18-11-12-7(2)13-14-11/h4-5H,3,6H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 740366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).