(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one

C16H12N4OS — CID 15353446

IUPAC(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H12N4OS/c21-14(7-6-12-4-2-1-3-5-12)20-15(18-19-16(20)22)13-8-10-17-11-9-13/h1-11H,(H,19,22)/b7-6+
InChIKeyMCTFNLPEMGFQSD-VOTSOKGWSA-N
MW308.37 g/mol
LogP3.36
Rot. Bonds3

About (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one

(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one (PubChem CID 15353446) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one
PubChem CID15353446
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H12N4OS/c21-14(7-6-12-4-2-1-3-5-12)20-15(18-19-16(20)22)13-8-10-17-11-9-13/h1-11H,(H,19,22)/b7-6+
InChIKeyMCTFNLPEMGFQSD-VOTSOKGWSA-N
XLogP3.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-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-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one (CID 15353446) is (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one?
The InChIKey is MCTFNLPEMGFQSD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12N4OS/c21-14(7-6-12-4-2-1-3-5-12)20-15(18-19-16(20)22)13-8-10-17-11-9-13/h1-11H,(H,19,22)/b7-6+.
What are the key properties of (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one has a molecular weight of 308.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 15353446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).