2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid

C22H25Cl2FN4O3 — CID 145097959

IUPAC2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid
SMILESCC.CNCC(C(=O)O)c1cccc(F)c1.Cc1ncn(-c2cc(Cl)c(C=O)c(Cl)c2)n1
InChIInChI=1S/C10H7Cl2N3O.C10H12FNO2.C2H6/c1-6-13-5-15(14-6)7-2-9(11)8(4-16)10(12)3-7;1-12-6-9(10(13)14)7-3-2-4-8(11)5-7;1-2/h2-5H,1H3;2-5,9,12H,6H2,1H3,(H,13,14);1-2H3
InChIKeyZEHMEOAVUXHXLU-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.93
Rot. Bonds6

About 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid

2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid (PubChem CID 145097959) has the molecular formula C22H25Cl2FN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid
PubChem CID145097959
Molecular FormulaC22H25Cl2FN4O3
Molecular Weight483.37 g/mol
Exact Mass482.13
IUPAC Name2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid
SMILESCC.CNCC(C(=O)O)c1cccc(F)c1.Cc1ncn(-c2cc(Cl)c(C=O)c(Cl)c2)n1
InChIInChI=1S/C10H7Cl2N3O.C10H12FNO2.C2H6/c1-6-13-5-15(14-6)7-2-9(11)8(4-16)10(12)3-7;1-12-6-9(10(13)14)7-3-2-4-8(11)5-7;1-2/h2-5H,1H3;2-5,9,12H,6H2,1H3,(H,13,14);1-2H3
InChIKeyZEHMEOAVUXHXLU-UHFFFAOYSA-N
XLogP4.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid (CID 145097959) is 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid is CC.CNCC(C(=O)O)c1cccc(F)c1.Cc1ncn(-c2cc(Cl)c(C=O)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid?
The InChIKey is ZEHMEOAVUXHXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O.C10H12FNO2.C2H6/c1-6-13-5-15(14-6)7-2-9(11)8(4-16)10(12)3-7;1-12-6-9(10(13)14)7-3-2-4-8(11)5-7;1-2/h2-5H,1H3;2-5,9,12H,6H2,1H3,(H,13,14);1-2H3.
What are the key properties of 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid?
2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid has a molecular weight of 483.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 145097959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).