2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid

C20H22N4O2 — CID 18701425

IUPAC2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C20H22N4O2/c1-3-11-24-19(22-18(4-2)23-24)12-15-10-9-14(13-21-15)16-7-5-6-8-17(16)20(25)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26)
InChIKeyGBBYLKNRGBLLSK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.60
Rot. Bonds7

About 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid

2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 18701425) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
PubChem CID18701425
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C20H22N4O2/c1-3-11-24-19(22-18(4-2)23-24)12-15-10-9-14(13-21-15)16-7-5-6-8-17(16)20(25)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26)
InChIKeyGBBYLKNRGBLLSK-UHFFFAOYSA-N
XLogP3.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701392
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (CID 18701425) is 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is CCCn1nc(CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The InChIKey is GBBYLKNRGBLLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-11-24-19(22-18(4-2)23-24)12-15-10-9-14(13-21-15)16-7-5-6-8-17(16)20(25)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18701425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).