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

C10H12N4O3S — CID 112726669

IUPACmethyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nncn2N)o1
InChIInChI=1S/C10H12N4O3S/c1-6(18-10-13-12-5-14(10)11)7-3-4-8(17-7)9(15)16-2/h3-6H,11H2,1-2H3
InChIKeyMBROCMZAPSTUGH-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.22
Rot. Bonds4

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

methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 112726669) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
PubChem CID112726669
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Namemethyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nncn2N)o1
InChIInChI=1S/C10H12N4O3S/c1-6(18-10-13-12-5-14(10)11)7-3-4-8(17-7)9(15)16-2/h3-6H,11H2,1-2H3
InChIKeyMBROCMZAPSTUGH-UHFFFAOYSA-N
XLogP1.22
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
CID 79084167
methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 55604242
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
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
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
methyl 5-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 94087159
methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 47166886
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 45134923
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate (CID 112726669) is methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2nncn2N)o1.
What is the InChIKey of methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate?
The InChIKey is MBROCMZAPSTUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-6(18-10-13-12-5-14(10)11)7-3-4-8(17-7)9(15)16-2/h3-6H,11H2,1-2H3.
What are the key properties of methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate?
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 112726669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).