(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one

C12H9N3O2S — CID 5347855

IUPAC(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one
SMILESC#CCSc1nncn1C(=O)/C=C/c1ccco1
InChIInChI=1S/C12H9N3O2S/c1-2-8-18-12-14-13-9-15(12)11(16)6-5-10-4-3-7-17-10/h1,3-7,9H,8H2/b6-5+
InChIKeyOUTKLCSHFIYUFQ-AATRIKPKSA-N
MW259.29 g/mol
LogP1.95
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one (PubChem CID 5347855) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one
PubChem CID5347855
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one
SMILESC#CCSc1nncn1C(=O)/C=C/c1ccco1
InChIInChI=1S/C12H9N3O2S/c1-2-8-18-12-14-13-9-15(12)11(16)6-5-10-4-3-7-17-10/h1,3-7,9H,8H2/b6-5+
InChIKeyOUTKLCSHFIYUFQ-AATRIKPKSA-N
XLogP1.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one (CID 5347855) is (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one is C#CCSc1nncn1C(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one?
The InChIKey is OUTKLCSHFIYUFQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-2-8-18-12-14-13-9-15(12)11(16)6-5-10-4-3-7-17-10/h1,3-7,9H,8H2/b6-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one has a molecular weight of 259.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(3-prop-2-ynylsulfanyl-1,2,4-triazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 5347855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).