1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C30H25Cl2N3O3 — CID 3539030

IUPAC1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccccc2OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H25Cl2N3O3/c1-20(36)29-33-35(22-9-4-3-5-10-22)30(34(29)21-15-17-23(37-2)18-16-21)24-11-6-7-14-28(24)38-19-25-26(31)12-8-13-27(25)32/h3-18,30H,19H2,1-2H3
InChIKeyPHJXCUPZCGVMBY-UHFFFAOYSA-N
MW546.45 g/mol
LogP7.51
Rot. Bonds8

About 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3539030) has the molecular formula C30H25Cl2N3O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3539030
Molecular FormulaC30H25Cl2N3O3
Molecular Weight546.45 g/mol
Exact Mass545.13
IUPAC Name1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccccc2OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H25Cl2N3O3/c1-20(36)29-33-35(22-9-4-3-5-10-22)30(34(29)21-15-17-23(37-2)18-16-21)24-11-6-7-14-28(24)38-19-25-26(31)12-8-13-27(25)32/h3-18,30H,19H2,1-2H3
InChIKeyPHJXCUPZCGVMBY-UHFFFAOYSA-N
XLogP7.51
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 57.51
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-[(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-fluorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 19630071
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98104780
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 40732453
N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
CID 4118968
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
1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732539
2-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20989348

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 3539030) is 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccccc2OCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is PHJXCUPZCGVMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O3/c1-20(36)29-33-35(22-9-4-3-5-10-22)30(34(29)21-15-17-23(37-2)18-16-21)24-11-6-7-14-28(24)38-19-25-26(31)12-8-13-27(25)32/h3-18,30H,19H2,1-2H3.
What are the key properties of 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 546.45 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3539030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).