4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid

C24H30N4O4 — CID 139879269

IUPAC4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C24H30N4O4/c1-5-7-8-21-26-23(24(6-2,31-3)32-4)27-28(21)16-17-9-11-18(12-10-17)19-13-14-25-15-20(19)22(29)30/h9-15H,5-8,16H2,1-4H3,(H,29,30)
InChIKeyPLBDIXHQARZYBW-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.28
Rot. Bonds11

About 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid

4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 139879269) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID139879269
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1
InChIInChI=1S/C24H30N4O4/c1-5-7-8-21-26-23(24(6-2,31-3)32-4)27-28(21)16-17-9-11-18(12-10-17)19-13-14-25-15-20(19)22(29)30/h9-15H,5-8,16H2,1-4H3,(H,29,30)
InChIKeyPLBDIXHQARZYBW-UHFFFAOYSA-N
XLogP4.28
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.28
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 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167
[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751153
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976628
4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976341
3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879133
4-[4-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976162
3-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976836
3-[4-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
[3-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751065

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (CID 139879269) is 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is CCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is PLBDIXHQARZYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-5-7-8-21-26-23(24(6-2,31-3)32-4)27-28(21)16-17-9-11-18(12-10-17)19-13-14-25-15-20(19)22(29)30/h9-15H,5-8,16H2,1-4H3,(H,29,30).
What are the key properties of 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139879269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).