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

C18H17ClN4O2 — CID 121399214

IUPAC3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNc1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-18(17(24)25,13-5-3-2-4-6-13)10-20-16-8-7-14(9-15(16)19)23-11-21-22-12-23/h2-9,11-12,20H,10H2,1H3,(H,24,25)
InChIKeyVSUKBJOOCIIUAU-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.38
Rot. Bonds6

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

3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid (PubChem CID 121399214) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
PubChem CID121399214
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNc1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-18(17(24)25,13-5-3-2-4-6-13)10-20-16-8-7-14(9-15(16)19)23-11-21-22-12-23/h2-9,11-12,20H,10H2,1H3,(H,24,25)
InChIKeyVSUKBJOOCIIUAU-UHFFFAOYSA-N
XLogP3.38
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.38
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-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
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
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
Methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
CID 121399129
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
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)benzoyl]amino]-2-methyl-2-phenylpropanoic acid
CID 121399216
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399274

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid (CID 121399214) is 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid is CC(CNc1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is VSUKBJOOCIIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-18(17(24)25,13-5-3-2-4-6-13)10-20-16-8-7-14(9-15(16)19)23-11-21-22-12-23/h2-9,11-12,20H,10H2,1H3,(H,24,25).
What are the key properties of 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid?
3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 356.81 g/mol, XLogP of 3.38, 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-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 121399214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).