1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C16H12ClN3O2S — CID 45267545

IUPAC1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H12ClN3O2S/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h2-9H,1,10H2
InChIKeyMHZJLCNCTVELCZ-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 45267545) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID45267545
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H12ClN3O2S/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h2-9H,1,10H2
InChIKeyMHZJLCNCTVELCZ-UHFFFAOYSA-N
XLogP4.27
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1457232
N-[4-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 17439283
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724292
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 3217148
1-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816351
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 45267545) is 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MHZJLCNCTVELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h2-9H,1,10H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 345.81 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 45267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).