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

C24H20ClN3O2S — CID 2296200

IUPAC1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c1-16(29)18-10-13-22(30-2)19(14-18)15-31-24-27-26-23(17-8-11-20(25)12-9-17)28(24)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3
InChIKeyJDCZMOHWNQSEOF-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.09
Rot. Bonds7

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

1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2296200) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2296200
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c1-16(29)18-10-13-22(30-2)19(14-18)15-31-24-27-26-23(17-8-11-20(25)12-9-17)28(24)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3
InChIKeyJDCZMOHWNQSEOF-UHFFFAOYSA-N
XLogP6.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
1-(4-methoxyphenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1336425
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
2-(5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(3,4-dihydroxyphenyl)ethanone
CID 1413573
2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-1-(2-thienyl)ethanone
CID 991310
1-(4-chlorophenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1264570
1-[3-({[5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 1299092
1-(4-methoxyphenyl)-2-{[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1300697

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2296200) is 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is JDCZMOHWNQSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-16(29)18-10-13-22(30-2)19(14-18)15-31-24-27-26-23(17-8-11-20(25)12-9-17)28(24)21-6-4-3-5-7-21/h3-14H,15H2,1-2H3.
What are the key properties of 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 449.96 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2296200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).