1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

C13H15N5O3S — CID 35360844

IUPAC1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCc1occc1-c1nnc(SCCN2C(=O)CCC2=O)n1N
InChIInChI=1S/C13H15N5O3S/c1-8-9(4-6-21-8)12-15-16-13(18(12)14)22-7-5-17-10(19)2-3-11(17)20/h4,6H,2-3,5,7,14H2,1H3
InChIKeyVWEICWPNTBTSTO-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.80
Rot. Bonds5

About 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 35360844) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID35360844
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCc1occc1-c1nnc(SCCN2C(=O)CCC2=O)n1N
InChIInChI=1S/C13H15N5O3S/c1-8-9(4-6-21-8)12-15-16-13(18(12)14)22-7-5-17-10(19)2-3-11(17)20/h4,6H,2-3,5,7,14H2,1H3
InChIKeyVWEICWPNTBTSTO-UHFFFAOYSA-N
XLogP0.80
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 71895382
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51477491
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35357741
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide
CID 29338300

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 35360844) is 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is Cc1occc1-c1nnc(SCCN2C(=O)CCC2=O)n1N.
What is the InChIKey of 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is VWEICWPNTBTSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-9(4-6-21-8)12-15-16-13(18(12)14)22-7-5-17-10(19)2-3-11(17)20/h4,6H,2-3,5,7,14H2,1H3.
What are the key properties of 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 321.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 35360844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).