ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate

C26H25Cl2N4O3+ — CID 167423269

IUPACethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate
SMILESCCOC(=O)c1n[nH][n+](Cc2ccc(OC)cc2)c1NCc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H24Cl2N4O3/c1-3-35-26(33)24-25(32(31-30-24)16-17-7-10-21(34-2)11-8-17)29-15-18-5-4-6-19(13-18)20-9-12-22(27)23(28)14-20/h4-14H,3,15-16H2,1-2H3,(H,29,31,33)/p+1
InChIKeyGYLGEVOSTZGRHF-UHFFFAOYSA-O
MW512.42 g/mol
LogP5.52
Rot. Bonds9

About ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate

ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate (PubChem CID 167423269) has the molecular formula C26H25Cl2N4O3+ and a molecular weight of 512.42 g/mol. Its IUPAC name is ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate
PubChem CID167423269
Molecular FormulaC26H25Cl2N4O3+
Molecular Weight512.42 g/mol
Exact Mass511.13
IUPAC Nameethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate
SMILESCCOC(=O)c1n[nH][n+](Cc2ccc(OC)cc2)c1NCc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H24Cl2N4O3/c1-3-35-26(33)24-25(32(31-30-24)16-17-7-10-21(34-2)11-8-17)29-15-18-5-4-6-19(13-18)20-9-12-22(27)23(28)14-20/h4-14H,3,15-16H2,1-2H3,(H,29,31,33)/p+1
InChIKeyGYLGEVOSTZGRHF-UHFFFAOYSA-O
XLogP5.52
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate?
The IUPAC name of ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate (CID 167423269) is ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate is CCOC(=O)c1n[nH][n+](Cc2ccc(OC)cc2)c1NCc1cccc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate?
The InChIKey is GYLGEVOSTZGRHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24Cl2N4O3/c1-3-35-26(33)24-25(32(31-30-24)16-17-7-10-21(34-2)11-8-17)29-15-18-5-4-6-19(13-18)20-9-12-22(27)23(28)14-20/h4-14H,3,15-16H2,1-2H3,(H,29,31,33)/p+1.
What are the key properties of ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate?
ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate has a molecular weight of 512.42 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(3,4-dichlorophenyl)phenyl]methylamino]-1-[(4-methoxyphenyl)methyl]-2H-triazol-1-ium-4-carboxylate is sourced from PubChem (CID 167423269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).