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

C25H22ClN3O4S — CID 2039776

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-31-20-9-3-17(4-10-20)23(30)16-34-25-28-27-24(15-33-22-11-5-18(26)6-12-22)29(25)19-7-13-21(32-2)14-8-19/h3-14H,15-16H2,1-2H3
InChIKeyUPMZUGZDRDVWJY-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.49
Rot. Bonds10

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

2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 2039776) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID2039776
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-31-20-9-3-17(4-10-20)23(30)16-34-25-28-27-24(15-33-22-11-5-18(26)6-12-22)29(25)19-7-13-21(32-2)14-8-19/h3-14H,15-16H2,1-2H3
InChIKeyUPMZUGZDRDVWJY-UHFFFAOYSA-N
XLogP5.49
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4530698
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3790011
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 2039776) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is UPMZUGZDRDVWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-31-20-9-3-17(4-10-20)23(30)16-34-25-28-27-24(15-33-22-11-5-18(26)6-12-22)29(25)19-7-13-21(32-2)14-8-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 495.99 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2039776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).