3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid

C16H12Cl2FN5O2 — CID 121399147

IUPAC3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C16H12Cl2FN5O2/c17-13-2-11(24-7-22-23-8-24)3-14(18)15(13)21-6-12(16(25)26)9-1-10(19)5-20-4-9/h1-5,7-8,12,21H,6H2,(H,25,26)
InChIKeyDRVBLCGUGRPNNP-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.39
Rot. Bonds6

About 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid

3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid (PubChem CID 121399147) has the molecular formula C16H12Cl2FN5O2 and a molecular weight of 396.21 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid
PubChem CID121399147
Molecular FormulaC16H12Cl2FN5O2
Molecular Weight396.21 g/mol
Exact Mass395.04
IUPAC Name3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid
SMILESO=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1
InChIInChI=1S/C16H12Cl2FN5O2/c17-13-2-11(24-7-22-23-8-24)3-14(18)15(13)21-6-12(16(25)26)9-1-10(19)5-20-4-9/h1-5,7-8,12,21H,6H2,(H,25,26)
InChIKeyDRVBLCGUGRPNNP-UHFFFAOYSA-N
XLogP3.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid with MolForge

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399088
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(5-fluoro-3-pyridinyl)propanoic acid
CID 121399154
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399314

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid (CID 121399147) is 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid is O=C(O)C(CNc1c(Cl)cc(-n2cnnc2)cc1Cl)c1cncc(F)c1.
What is the InChIKey of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
The InChIKey is DRVBLCGUGRPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN5O2/c17-13-2-11(24-7-22-23-8-24)3-14(18)15(13)21-6-12(16(25)26)9-1-10(19)5-20-4-9/h1-5,7-8,12,21H,6H2,(H,25,26).
What are the key properties of 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid?
3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoic acid has a molecular weight of 396.21 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-fluoro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 121399147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).