2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid

C12H11ClFN3O2 — CID 112734696

IUPAC2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(-n2nnc(CC(=O)O)c2C)c(Cl)cc1F
InChIInChI=1S/C12H11ClFN3O2/c1-6-3-11(8(13)4-9(6)14)17-7(2)10(15-16-17)5-12(18)19/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyQJPQDCNZGVPTDV-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.30
Rot. Bonds3

About 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 112734696) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID112734696
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(-n2nnc(CC(=O)O)c2C)c(Cl)cc1F
InChIInChI=1S/C12H11ClFN3O2/c1-6-3-11(8(13)4-9(6)14)17-7(2)10(15-16-17)5-12(18)19/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyQJPQDCNZGVPTDV-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671475
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671469
2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
CID 82362276
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671079

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid (CID 112734696) is 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid is Cc1cc(-n2nnc(CC(=O)O)c2C)c(Cl)cc1F.
What is the InChIKey of 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is QJPQDCNZGVPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-6-3-11(8(13)4-9(6)14)17-7(2)10(15-16-17)5-12(18)19/h3-4H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 283.69 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 112734696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).