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

C25H26N4O2 — CID 5253997

IUPAC1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2N=C(C(C)=O)N(c3ccccc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-18(30)24-26-29(22-14-16-23(31-4)17-15-22)25(28(24)21-8-6-5-7-9-21)19-10-12-20(13-11-19)27(2)3/h5-17,25H,1-4H3
InChIKeyDMWMYLLPIUNVJZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.69
Rot. Bonds6

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

1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 5253997) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID5253997
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2N=C(C(C)=O)N(c3ccccc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-18(30)24-26-29(22-14-16-23(31-4)17-15-22)25(28(24)21-8-6-5-7-9-21)19-10-12-20(13-11-19)27(2)3/h5-17,25H,1-4H3
InChIKeyDMWMYLLPIUNVJZ-UHFFFAOYSA-N
XLogP4.69
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 5253997) is 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2N=C(C(C)=O)N(c3ccccc3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is DMWMYLLPIUNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18(30)24-26-29(22-14-16-23(31-4)17-15-22)25(28(24)21-8-6-5-7-9-21)19-10-12-20(13-11-19)27(2)3/h5-17,25H,1-4H3.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 5253997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).