3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid

C17H13Cl2FN4O2 — CID 121399250

IUPAC3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H13Cl2FN4O2/c18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h1-6,8-9,13,21H,7H2,(H,25,26)
InChIKeyQZSPJAZIUKTCSU-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.99
Rot. Bonds6

About 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid

3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid (PubChem CID 121399250) has the molecular formula C17H13Cl2FN4O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
PubChem CID121399250
Molecular FormulaC17H13Cl2FN4O2
Molecular Weight395.22 g/mol
Exact Mass394.04
IUPAC Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H13Cl2FN4O2/c18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h1-6,8-9,13,21H,7H2,(H,25,26)
InChIKeyQZSPJAZIUKTCSU-UHFFFAOYSA-N
XLogP3.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399147
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
CID 121399223
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251
Methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate
CID 121399287
4-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399292
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191
Methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
CID 121399127
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
CID 121399162
3-[[2-Chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
CID 121399164

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid (CID 121399250) is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid is O=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid?
The InChIKey is QZSPJAZIUKTCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O2/c18-14-5-12(24-8-22-23-9-24)6-15(19)16(14)21-7-13(17(25)26)10-1-3-11(20)4-2-10/h1-6,8-9,13,21H,7H2,(H,25,26).
What are the key properties of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid?
3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid has a molecular weight of 395.22 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 121399250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).