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

C25H28N4O3 — CID 139879106

IUPAC3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C25H28N4O3/c1-2-6-22-27-24(23(30)19-7-4-3-5-8-19)28-29(22)16-17-9-11-18(12-10-17)21-15-26-14-13-20(21)25(31)32/h9-15,19H,2-8,16H2,1H3,(H,31,32)
InChIKeySYNITFZFKFMXEA-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.80
Rot. Bonds8

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

3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 139879106) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID139879106
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C25H28N4O3/c1-2-6-22-27-24(23(30)19-7-4-3-5-8-19)28-29(22)16-17-9-11-18(12-10-17)21-15-26-14-13-20(21)25(31)32/h9-15,19H,2-8,16H2,1H3,(H,31,32)
InChIKeySYNITFZFKFMXEA-UHFFFAOYSA-N
XLogP4.80
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879072
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879251
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-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976521
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701432
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 139879106) is 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is SYNITFZFKFMXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-6-22-27-24(23(30)19-7-4-3-5-8-19)28-29(22)16-17-9-11-18(12-10-17)21-15-26-14-13-20(21)25(31)32/h9-15,19H,2-8,16H2,1H3,(H,31,32).
What are the key properties of 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139879106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).