3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid

C17H15ClN4O2 — CID 121399162

IUPAC3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN4O2/c18-15-8-13(22-10-20-21-11-22)6-7-16(15)19-9-14(17(23)24)12-4-2-1-3-5-12/h1-8,10-11,14,19H,9H2,(H,23,24)
InChIKeyBODPQSNZPMFLLR-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid

3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid (PubChem CID 121399162) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
PubChem CID121399162
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN4O2/c18-15-8-13(22-10-20-21-11-22)6-7-16(15)19-9-14(17(23)24)12-4-2-1-3-5-12/h1-8,10-11,14,19H,9H2,(H,23,24)
InChIKeyBODPQSNZPMFLLR-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid (CID 121399162) is 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid is O=C(O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid?
The InChIKey is BODPQSNZPMFLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-15-8-13(22-10-20-21-11-22)6-7-16(15)19-9-14(17(23)24)12-4-2-1-3-5-12/h1-8,10-11,14,19H,9H2,(H,23,24).
What are the key properties of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid?
3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid has a molecular weight of 342.79 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid is sourced from PubChem (CID 121399162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).