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

C18H15Cl2FN4O2 — CID 121399169

IUPAC3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
SMILESCc1ncn(-c2cc(Cl)c(NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C18H15Cl2FN4O2/c1-10-23-9-25(24-10)13-6-15(19)17(16(20)7-13)22-8-14(18(26)27)11-3-2-4-12(21)5-11/h2-7,9,14,22H,8H2,1H3,(H,26,27)
InChIKeyMLIMUIOXQFTBGH-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.30
Rot. Bonds6

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

3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid (PubChem CID 121399169) has the molecular formula C18H15Cl2FN4O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
PubChem CID121399169
Molecular FormulaC18H15Cl2FN4O2
Molecular Weight409.25 g/mol
Exact Mass408.06
IUPAC Name3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
SMILESCc1ncn(-c2cc(Cl)c(NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C18H15Cl2FN4O2/c1-10-23-9-25(24-10)13-6-15(19)17(16(20)7-13)22-8-14(18(26)27)11-3-2-4-12(21)5-11/h2-7,9,14,22H,8H2,1H3,(H,26,27)
InChIKeyMLIMUIOXQFTBGH-UHFFFAOYSA-N
XLogP4.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
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)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
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
Ethyl 3-amino-2-(4-fluorophenyl)propanoate;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate;hydrochloride
CID 121399190
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
CID 121399214

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid (CID 121399169) is 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid is Cc1ncn(-c2cc(Cl)c(NCC(C(=O)O)c3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid?
The InChIKey is MLIMUIOXQFTBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2/c1-10-23-9-25(24-10)13-6-15(19)17(16(20)7-13)22-8-14(18(26)27)11-3-2-4-12(21)5-11/h2-7,9,14,22H,8H2,1H3,(H,26,27).
What are the key properties of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid?
3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid has a molecular weight of 409.25 g/mol, XLogP of 4.30, 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-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 121399169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).