2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid

C20H19N3O3 — CID 131951991

IUPAC2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(Oc1ccccc1)c1nc(C2CC2)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C20H19N3O3/c1-13(26-15-7-3-2-4-8-15)19-21-18(14-11-12-14)22-23(19)17-10-6-5-9-16(17)20(24)25/h2-10,13-14H,11-12H2,1H3,(H,24,25)
InChIKeyJZIHBVXIYLXCBX-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid

2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 131951991) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID131951991
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(Oc1ccccc1)c1nc(C2CC2)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C20H19N3O3/c1-13(26-15-7-3-2-4-8-15)19-21-18(14-11-12-14)22-23(19)17-10-6-5-9-16(17)20(24)25/h2-10,13-14H,11-12H2,1H3,(H,24,25)
InChIKeyJZIHBVXIYLXCBX-UHFFFAOYSA-N
XLogP3.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid (CID 131951991) is 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid is CC(Oc1ccccc1)c1nc(C2CC2)nn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is JZIHBVXIYLXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13(26-15-7-3-2-4-8-15)19-21-18(14-11-12-14)22-23(19)17-10-6-5-9-16(17)20(24)25/h2-10,13-14H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid?
2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-5-(1-phenoxyethyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 131951991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).