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

C23H18ClN3O2S — CID 1264570

IUPAC1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C23H18ClN3O2S/c1-29-21-10-6-5-9-19(21)22-25-26-23(27(22)18-7-3-2-4-8-18)30-15-20(28)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3
InChIKeyZVFCCIGUPDSRHC-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.57
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1264570) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1264570
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C23H18ClN3O2S/c1-29-21-10-6-5-9-19(21)22-25-26-23(27(22)18-7-3-2-4-8-18)30-15-20(28)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3
InChIKeyZVFCCIGUPDSRHC-UHFFFAOYSA-N
XLogP5.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 2296200
2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645
(4-chlorophenyl)(5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furyl)methanone
CID 1267712
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
1-(4-chlorophenyl)-2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2197810
2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198602
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
N'-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1144317
2-(5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(3,4-dihydroxyphenyl)ethanone
CID 1413573
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-(2-thienyl)ethanone
CID 991310
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1143970

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1264570) is 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZVFCCIGUPDSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-29-21-10-6-5-9-19(21)22-25-26-23(27(22)18-7-3-2-4-8-18)30-15-20(28)16-11-13-17(24)14-12-16/h2-14H,15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 435.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).