(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one

C11H8ClN3OS — CID 1478923

IUPAC(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3OS/c12-9-3-1-8(2-4-9)10(16)5-6-17-11-13-7-14-15-11/h1-7H,(H,13,14,15)/b6-5+
InChIKeyYHEOXPXTWLCZEJ-AATRIKPKSA-N
MW265.73 g/mol
LogP2.95
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one (PubChem CID 1478923) has the molecular formula C11H8ClN3OS and a molecular weight of 265.73 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one
PubChem CID1478923
Molecular FormulaC11H8ClN3OS
Molecular Weight265.73 g/mol
Exact Mass265.01
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3OS/c12-9-3-1-8(2-4-9)10(16)5-6-17-11-13-7-14-15-11/h1-7H,(H,13,14,15)/b6-5+
InChIKeyYHEOXPXTWLCZEJ-AATRIKPKSA-N
XLogP2.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612
1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone
CID 712812
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597
1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 696302
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2418771
3-(4-chlorophenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)propanoic acid
CID 3276159

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one (CID 1478923) is (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one is O=C(/C=C/Sc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one?
The InChIKey is YHEOXPXTWLCZEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H8ClN3OS/c12-9-3-1-8(2-4-9)10(16)5-6-17-11-13-7-14-15-11/h1-7H,(H,13,14,15)/b6-5+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one has a molecular weight of 265.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 1478923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).