(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

C13H11F2N3OS2 — CID 129175094

IUPAC(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1S/C=C/C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H11F2N3OS2/c1-18-8-16-17-13(18)20-7-6-11(19)9-2-4-10(5-3-9)21-12(14)15/h2-8,12H,1H3/b7-6+
InChIKeyYUPMLPUXMBCRDM-VOTSOKGWSA-N
MW327.38 g/mol
LogP3.62
Rot. Bonds6

About (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 129175094) has the molecular formula C13H11F2N3OS2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID129175094
Molecular FormulaC13H11F2N3OS2
Molecular Weight327.38 g/mol
Exact Mass327.03
IUPAC Name(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1S/C=C/C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H11F2N3OS2/c1-18-8-16-17-13(18)20-7-6-11(19)9-2-4-10(5-3-9)21-12(14)15/h2-8,12H,1H3/b7-6+
InChIKeyYUPMLPUXMBCRDM-VOTSOKGWSA-N
XLogP3.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 129175094) is (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is Cn1cnnc1S/C=C/C(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is YUPMLPUXMBCRDM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11F2N3OS2/c1-18-8-16-17-13(18)20-7-6-11(19)9-2-4-10(5-3-9)21-12(14)15/h2-8,12H,1H3/b7-6+.
What are the key properties of (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
(E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).