1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone

C24H19Cl3N4O2 — CID 3628840

IUPAC1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)COc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C24H19Cl3N4O2/c1-15-2-6-17(7-3-15)23-29-24(28-13-16-4-8-18(25)9-5-16)31(30-23)22(32)14-33-21-11-10-19(26)12-20(21)27/h2-12H,13-14H2,1H3,(H,28,29,30)
InChIKeyNDZZOZNZGDGFLQ-UHFFFAOYSA-N
MW501.80 g/mol
LogP6.55
Rot. Bonds7

About 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone

1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 3628840) has the molecular formula C24H19Cl3N4O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID3628840
Molecular FormulaC24H19Cl3N4O2
Molecular Weight501.80 g/mol
Exact Mass500.06
IUPAC Name1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)COc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C24H19Cl3N4O2/c1-15-2-6-17(7-3-15)23-29-24(28-13-16-4-8-18(25)9-5-16)31(30-23)22(32)14-33-21-11-10-19(26)12-20(21)27/h2-12H,13-14H2,1H3,(H,28,29,30)
InChIKeyNDZZOZNZGDGFLQ-UHFFFAOYSA-N
XLogP6.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 3628840) is 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone is Cc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)COc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is NDZZOZNZGDGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O2/c1-15-2-6-17(7-3-15)23-29-24(28-13-16-4-8-18(25)9-5-16)31(30-23)22(32)14-33-21-11-10-19(26)12-20(21)27/h2-12H,13-14H2,1H3,(H,28,29,30).
What are the key properties of 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 501.80 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 3628840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).