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

C13H13ClFN3O3 — CID 155789654

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCOCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C13H13ClFN3O3/c1-21-5-4-18-11(7-12(19)20)16-13(17-18)8-2-3-9(14)10(15)6-8/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyZJSCTEHSZAISNI-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.01
Rot. Bonds6

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

2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 155789654) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID155789654
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCOCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C13H13ClFN3O3/c1-21-5-4-18-11(7-12(19)20)16-13(17-18)8-2-3-9(14)10(15)6-8/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyZJSCTEHSZAISNI-UHFFFAOYSA-N
XLogP2.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid (CID 155789654) is 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid is COCCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is ZJSCTEHSZAISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c1-21-5-4-18-11(7-12(19)20)16-13(17-18)8-2-3-9(14)10(15)6-8/h2-3,6H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid?
2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 313.72 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 155789654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).