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

C26H30N4O3 — CID 139879251

IUPAC2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2ncccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O3/c1-2-3-11-22-28-25(24(31)20-8-5-4-6-9-20)29-30(22)17-18-12-14-19(15-13-18)23-21(26(32)33)10-7-16-27-23/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,32,33)
InChIKeyKREQFFXXJMWWPK-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.19
Rot. Bonds9

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

2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 139879251) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID139879251
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
SMILESCCCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2ncccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O3/c1-2-3-11-22-28-25(24(31)20-8-5-4-6-9-20)29-30(22)17-18-12-14-19(15-13-18)23-21(26(32)33)10-7-16-27-23/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,32,33)
InChIKeyKREQFFXXJMWWPK-UHFFFAOYSA-N
XLogP5.19
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[4-[[3-(cyclohexanecarbonyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879106
2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 139879146
[2-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751280
2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701342
2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701354
[3-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751134
2-[4-[(5-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701211
[3-[4-[(5-butyl-3-cyclohexyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751030
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
[2-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751071
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19976617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid (CID 139879251) is 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is CCCCc1nc(C(=O)C2CCCCC2)nn1Cc1ccc(-c2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is KREQFFXXJMWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-3-11-22-28-25(24(31)20-8-5-4-6-9-20)29-30(22)17-18-12-14-19(15-13-18)23-21(26(32)33)10-7-16-27-23/h7,10,12-16,20H,2-6,8-9,11,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid?
2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139879251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).