3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid

C17H13Cl2N3O3 — CID 56984517

IUPAC3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(n1cncn1)C(O)(c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O3/c18-12-6-7-13(14(19)8-12)17(25,11-4-2-1-3-5-11)15(16(23)24)22-10-20-9-21-22/h1-10,15,25H,(H,23,24)
InChIKeyCQSQTLLHYMHDMJ-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.15
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid

3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 56984517) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID56984517
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(n1cncn1)C(O)(c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O3/c18-12-6-7-13(14(19)8-12)17(25,11-4-2-1-3-5-11)15(16(23)24)22-10-20-9-21-22/h1-10,15,25H,(H,23,24)
InChIKeyCQSQTLLHYMHDMJ-UHFFFAOYSA-N
XLogP3.15
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-3-hydroxy-2-(1,2,4-triazol-1-yl)butanoic acid
CID 70518449
(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
CID 40521418
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961
1-[3-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]-1,2,4-triazole
CID 23164279
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
1-(2,4-dichlorophenyl)-2-(2,3-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)ethanone
CID 20574483
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid (CID 56984517) is 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(n1cncn1)C(O)(c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is CQSQTLLHYMHDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c18-12-6-7-13(14(19)8-12)17(25,11-4-2-1-3-5-11)15(16(23)24)22-10-20-9-21-22/h1-10,15,25H,(H,23,24).
What are the key properties of 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid?
3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 378.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-hydroxy-3-phenyl-2-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 56984517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).