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

C23H28N4O4 — CID 19976872

IUPAC2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C23H28N4O4/c1-5-9-20-25-22(23(6-2,30-3)31-4)26-27(20)15-17-13-12-16(14-24-17)18-10-7-8-11-19(18)21(28)29/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,28,29)
InChIKeyZDQPELKBHNIWPI-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.89
Rot. Bonds10

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

2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid (PubChem CID 19976872) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
PubChem CID19976872
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C23H28N4O4/c1-5-9-20-25-22(23(6-2,30-3)31-4)26-27(20)15-17-13-12-16(14-24-17)18-10-7-8-11-19(18)21(28)29/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,28,29)
InChIKeyZDQPELKBHNIWPI-UHFFFAOYSA-N
XLogP3.89
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976567
2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701392
2-[5-[[5-(1,1-dimethoxypropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700882
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879269
2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976653
2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425
2-[(3-phenyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976675
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid (CID 19976872) is 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid is CCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is ZDQPELKBHNIWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-5-9-20-25-22(23(6-2,30-3)31-4)26-27(20)15-17-13-12-16(14-24-17)18-10-7-8-11-19(18)21(28)29/h7-8,10-14H,5-6,9,15H2,1-4H3,(H,28,29).
What are the key properties of 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 19976872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).