3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione

C14H15N5O3S — CID 39015346

IUPAC3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESC=CCn1c(SCCN2C(=O)CNC2=O)nnc1-c1ccco1
InChIInChI=1S/C14H15N5O3S/c1-2-5-19-12(10-4-3-7-22-10)16-17-14(19)23-8-6-18-11(20)9-15-13(18)21/h2-4,7H,1,5-6,8-9H2,(H,15,21)
InChIKeyMLTZMBQYBJVHRG-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.37
Rot. Bonds7

About 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione

3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione (PubChem CID 39015346) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
PubChem CID39015346
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESC=CCn1c(SCCN2C(=O)CNC2=O)nnc1-c1ccco1
InChIInChI=1S/C14H15N5O3S/c1-2-5-19-12(10-4-3-7-22-10)16-17-14(19)23-8-6-18-11(20)9-15-13(18)21/h2-4,7H,1,5-6,8-9H2,(H,15,21)
InChIKeyMLTZMBQYBJVHRG-UHFFFAOYSA-N
XLogP1.37
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione (CID 39015346) is 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione is C=CCn1c(SCCN2C(=O)CNC2=O)nnc1-c1ccco1.
What is the InChIKey of 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
The InChIKey is MLTZMBQYBJVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-2-5-19-12(10-4-3-7-22-10)16-17-14(19)23-8-6-18-11(20)9-15-13(18)21/h2-4,7H,1,5-6,8-9H2,(H,15,21).
What are the key properties of 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione?
3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 333.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 39015346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).