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

C10H12N4O3S — CID 741342

IUPACethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nncn2N)o1
InChIInChI=1S/C10H12N4O3S/c1-2-16-9(15)8-4-3-7(17-8)5-18-10-13-12-6-14(10)11/h3-4,6H,2,5,11H2,1H3
InChIKeyUXJZSMGNMZMHBW-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.05
Rot. Bonds5

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

ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 741342) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID741342
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Nameethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nncn2N)o1
InChIInChI=1S/C10H12N4O3S/c1-2-16-9(15)8-4-3-7(17-8)5-18-10-13-12-6-14(10)11/h3-4,6H,2,5,11H2,1H3
InChIKeyUXJZSMGNMZMHBW-UHFFFAOYSA-N
XLogP1.05
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-furanyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone
CID 2418824
Methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
CID 2630224
methyl 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxylate
CID 2893905
1-(2-Furanyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2998763
ethyl 5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}furan-2-carboxylate
CID 740366
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
1-(Furan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2336421
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 741342) is ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is CCOC(=O)c1ccc(CSc2nncn2N)o1.
What is the InChIKey of ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UXJZSMGNMZMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-2-16-9(15)8-4-3-7(17-8)5-18-10-13-12-6-14(10)11/h3-4,6H,2,5,11H2,1H3.
What are the key properties of ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
ethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 1.05, 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-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 741342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).