methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

C12H11BrClN3O3 — CID 124709759

IUPACmethyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)[C@](O)(Cn1cncn1)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H11BrClN3O3/c1-20-11(18)12(19,5-17-7-15-6-16-17)9-3-2-8(13)4-10(9)14/h2-4,6-7,19H,5H2,1H3/t12-/m0/s1
InChIKeyOJQAMUBNEFCJMD-LBPRGKRZSA-N
MW360.60 g/mol
LogP1.75
Rot. Bonds4

About methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 124709759) has the molecular formula C12H11BrClN3O3 and a molecular weight of 360.60 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID124709759
Molecular FormulaC12H11BrClN3O3
Molecular Weight360.60 g/mol
Exact Mass358.97
IUPAC Namemethyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)[C@](O)(Cn1cncn1)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H11BrClN3O3/c1-20-11(18)12(19,5-17-7-15-6-16-17)9-3-2-8(13)4-10(9)14/h2-4,6-7,19H,5H2,1H3/t12-/m0/s1
InChIKeyOJQAMUBNEFCJMD-LBPRGKRZSA-N
XLogP1.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588665
methyl 2-[4-chloro-2-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 166739563
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155124198
N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 47444956
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (CID 124709759) is methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)[C@](O)(Cn1cncn1)c1ccc(Br)cc1Cl.
What is the InChIKey of methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is OJQAMUBNEFCJMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11BrClN3O3/c1-20-11(18)12(19,5-17-7-15-6-16-17)9-3-2-8(13)4-10(9)14/h2-4,6-7,19H,5H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 360.60 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 124709759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).