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

C12H12ClN3O2 — CID 71255036

IUPAC2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1CC(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-2-16-10(7-11(17)18)14-12(15-16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyWPPXLHLQPKBFKJ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.25
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 71255036) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
PubChem CID71255036
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
SMILESCCn1nc(-c2ccc(Cl)cc2)nc1CC(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-2-16-10(7-11(17)18)14-12(15-16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyWPPXLHLQPKBFKJ-UHFFFAOYSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid (CID 71255036) is 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid is CCn1nc(-c2ccc(Cl)cc2)nc1CC(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is WPPXLHLQPKBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-16-10(7-11(17)18)14-12(15-16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid?
2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 265.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 71255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).