2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid

C19H18ClN3O2 — CID 42633574

IUPAC2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
InChIKeyGURWALQNMNHOKX-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.82
Rot. Bonds4

About 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid

2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid (PubChem CID 42633574) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid
PubChem CID42633574
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
InChIKeyGURWALQNMNHOKX-UHFFFAOYSA-N
XLogP3.82
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid (CID 42633574) is 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid?
The InChIKey is GURWALQNMNHOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-18(2,17(24)25)14-4-3-11-23-15(14)21-22-16(23)19(9-10-19)12-5-7-13(20)8-6-12/h3-8,11H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid?
2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid has a molecular weight of 355.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-methylpropanoic acid is sourced from PubChem (CID 42633574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).