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

C25H26N4O — CID 7255986

IUPAC1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C25H26N4O/c1-18-10-14-22(15-11-18)28-24(19(2)30)26-29(23-8-6-5-7-9-23)25(28)20-12-16-21(17-13-20)27(3)4/h5-17,25H,1-4H3/t25-/m1/s1
InChIKeyZYAMGXKXSNYHQK-RUZDIDTESA-N
MW398.51 g/mol
LogP4.99
Rot. Bonds5

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

1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 7255986) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID7255986
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(C)cc1
InChIInChI=1S/C25H26N4O/c1-18-10-14-22(15-11-18)28-24(19(2)30)26-29(23-8-6-5-7-9-23)25(28)20-12-16-21(17-13-20)27(3)4/h5-17,25H,1-4H3/t25-/m1/s1
InChIKeyZYAMGXKXSNYHQK-RUZDIDTESA-N
XLogP4.99
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 7255986) is 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(C)cc1.
What is the InChIKey of 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is ZYAMGXKXSNYHQK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26N4O/c1-18-10-14-22(15-11-18)28-24(19(2)30)26-29(23-8-6-5-7-9-23)25(28)20-12-16-21(17-13-20)27(3)4/h5-17,25H,1-4H3/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 7255986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).