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

C32H30Cl2N4O3 — CID 5050657

IUPAC1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1cccc(C2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N(C)C)cc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H30Cl2N4O3/c1-21(39)31-35-38(26-9-6-5-7-10-26)32(37(31)25-17-15-24(16-18-25)36(2)3)27-11-8-12-29(40-4)30(27)41-20-22-13-14-23(33)19-28(22)34/h5-19,32H,20H2,1-4H3
InChIKeyIKWVHSFDURJMKJ-UHFFFAOYSA-N
MW589.52 g/mol
LogP7.57
Rot. Bonds9

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

1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 5050657) has the molecular formula C32H30Cl2N4O3 and a molecular weight of 589.52 g/mol. Its IUPAC name is 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID5050657
Molecular FormulaC32H30Cl2N4O3
Molecular Weight589.52 g/mol
Exact Mass588.17
IUPAC Name1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1cccc(C2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N(C)C)cc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H30Cl2N4O3/c1-21(39)31-35-38(26-9-6-5-7-10-26)32(37(31)25-17-15-24(16-18-25)36(2)3)27-11-8-12-29(40-4)30(27)41-20-22-13-14-23(33)19-28(22)34/h5-19,32H,20H2,1-4H3
InChIKeyIKWVHSFDURJMKJ-UHFFFAOYSA-N
XLogP7.57
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 5050657) is 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1cccc(C2N(c3ccccc3)N=C(C(C)=O)N2c2ccc(N(C)C)cc2)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is IKWVHSFDURJMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O3/c1-21(39)31-35-38(26-9-6-5-7-10-26)32(37(31)25-17-15-24(16-18-25)36(2)3)27-11-8-12-29(40-4)30(27)41-20-22-13-14-23(33)19-28(22)34/h5-19,32H,20H2,1-4H3.
What are the key properties of 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 589.52 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 5050657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).