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

C9H10N4O3S — CID 741347

IUPACmethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nncn2N)o1
InChIInChI=1S/C9H10N4O3S/c1-15-8(14)7-3-2-6(16-7)4-17-9-12-11-5-13(9)10/h2-3,5H,4,10H2,1H3
InChIKeyCHMPKNZDPBRMJJ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.66
Rot. Bonds4

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

methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 741347) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID741347
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Namemethyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nncn2N)o1
InChIInChI=1S/C9H10N4O3S/c1-15-8(14)7-3-2-6(16-7)4-17-9-12-11-5-13(9)10/h2-3,5H,4,10H2,1H3
InChIKeyCHMPKNZDPBRMJJ-UHFFFAOYSA-N
XLogP0.66
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741342
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 741347) is methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nncn2N)o1.
What is the InChIKey of methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CHMPKNZDPBRMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-15-8(14)7-3-2-6(16-7)4-17-9-12-11-5-13(9)10/h2-3,5H,4,10H2,1H3.
What are the key properties of methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 741347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).