2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid

C12H11ClFN3O2 — CID 155789620

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C12H11ClFN3O2/c1-2-17-10(6-11(18)19)15-12(16-17)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyMNWLUHFHWDJGRA-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.38
Rot. Bonds4

About 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid

2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 155789620) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
PubChem CID155789620
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
SMILESCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C12H11ClFN3O2/c1-2-17-10(6-11(18)19)15-12(16-17)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyMNWLUHFHWDJGRA-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid (CID 155789620) is 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid is CCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is MNWLUHFHWDJGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-2-17-10(6-11(18)19)15-12(16-17)7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 283.69 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 155789620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).