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

C13H14ClN3O2 — CID 71306355

IUPAC2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)n1nc(CC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)17-13(9-3-5-10(14)6-4-9)15-11(16-17)7-12(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyAINWLLILXDVSIT-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.81
Rot. Bonds4

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

2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 71306355) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
PubChem CID71306355
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)n1nc(CC(=O)O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)17-13(9-3-5-10(14)6-4-9)15-11(16-17)7-12(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyAINWLLILXDVSIT-UHFFFAOYSA-N
XLogP2.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.81
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)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (CID 71306355) is 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is CC(C)n1nc(CC(=O)O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is AINWLLILXDVSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(2)17-13(9-3-5-10(14)6-4-9)15-11(16-17)7-12(18)19/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 279.73 g/mol, XLogP of 2.81, 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)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 71306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).