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

C30H26ClN3O3 — CID 3357401

IUPAC1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccc(OCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(26-8-4-3-5-9-26)30(33(29)25-15-17-27(36-2)18-16-25)23-7-6-10-28(19-23)37-20-22-11-13-24(31)14-12-22/h3-19,30H,20H2,1-2H3
InChIKeyJBAVUQFLVLHFKB-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.86
Rot. Bonds8

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

1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3357401) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3357401
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccc(OCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(26-8-4-3-5-9-26)30(33(29)25-15-17-27(36-2)18-16-25)23-7-6-10-28(19-23)37-20-22-11-13-24(31)14-12-22/h3-19,30H,20H2,1-2H3
InChIKeyJBAVUQFLVLHFKB-UHFFFAOYSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3440232
1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3539030
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
(3R)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,5-diphenyl-3H-1,2,4-triazole
CID 27014026
1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 26975289
1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
CID 27235696
2-[4-[(3S)-5-acetyl-4-(3-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-3-yl]-2-bromo-6-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 40732440
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712566
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 3357401) is 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccc(OCc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is JBAVUQFLVLHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(26-8-4-3-5-9-26)30(33(29)25-15-17-27(36-2)18-16-25)23-7-6-10-28(19-23)37-20-22-11-13-24(31)14-12-22/h3-19,30H,20H2,1-2H3.
What are the key properties of 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 512.01 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3357401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).