2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid

C12H9ClF3N3O2 — CID 43671455

IUPAC2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c1-6-9(5-11(20)21)17-18-19(6)10-3-2-7(13)4-8(10)12(14,15)16/h2-4H,5H2,1H3,(H,20,21)
InChIKeyXZNVFSOEFZGQES-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.88
Rot. Bonds3

About 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid

2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid (PubChem CID 43671455) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
PubChem CID43671455
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c1-6-9(5-11(20)21)17-18-19(6)10-3-2-7(13)4-8(10)12(14,15)16/h2-4H,5H2,1H3,(H,20,21)
InChIKeyXZNVFSOEFZGQES-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 112734696
2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671475
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 105421473
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671469
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
1-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119903962
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-amine
CID 102942299
3-chloro-4-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazole
CID 55184758

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid (CID 43671455) is 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid is Cc1c(CC(=O)O)nnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid?
The InChIKey is XZNVFSOEFZGQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-6-9(5-11(20)21)17-18-19(6)10-3-2-7(13)4-8(10)12(14,15)16/h2-4H,5H2,1H3,(H,20,21).
What are the key properties of 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid?
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid has a molecular weight of 319.67 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 43671455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).