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

C10H11N3O3S — CID 47166886

IUPACmethyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ncn[nH]2)o1
InChIInChI=1S/C10H11N3O3S/c1-6(17-10-11-5-12-13-10)7-3-4-8(16-7)9(14)15-2/h3-6H,1-2H3,(H,11,12,13)
InChIKeyKZFXLUWTUUKXAO-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.04
Rot. Bonds4

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

methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate (PubChem CID 47166886) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
PubChem CID47166886
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Namemethyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ncn[nH]2)o1
InChIInChI=1S/C10H11N3O3S/c1-6(17-10-11-5-12-13-10)7-3-4-8(16-7)9(14)15-2/h3-6H,1-2H3,(H,11,12,13)
InChIKeyKZFXLUWTUUKXAO-UHFFFAOYSA-N
XLogP2.04
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 94087159
methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
CID 79084167
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 112726669
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate
CID 94087157
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
CID 79084689
methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
CID 103102938

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate (CID 47166886) is methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2ncn[nH]2)o1.
What is the InChIKey of methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate?
The InChIKey is KZFXLUWTUUKXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-6(17-10-11-5-12-13-10)7-3-4-8(16-7)9(14)15-2/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate?
methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate is sourced from PubChem (CID 47166886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).