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

C23H28N4O2 — CID 19976521

IUPAC3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCc1nc(C(C)CC)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C23H28N4O2/c1-4-6-7-21-25-22(16(3)5-2)26-27(21)15-17-8-10-18(11-9-17)20-14-24-13-12-19(20)23(28)29/h8-14,16H,4-7,15H2,1-3H3,(H,28,29)
InChIKeySZICHEJPALJYFS-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.94
Rot. Bonds9

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

3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 19976521) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID19976521
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCc1nc(C(C)CC)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C23H28N4O2/c1-4-6-7-21-25-22(16(3)5-2)26-27(21)15-17-8-10-18(11-9-17)20-14-24-13-12-19(20)23(28)29/h8-14,16H,4-7,15H2,1-3H3,(H,28,29)
InChIKeySZICHEJPALJYFS-UHFFFAOYSA-N
XLogP4.94
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 19976600
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-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
4-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976342
2-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 139879146
4-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167
4-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976221
3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18700517
3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879072
4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879133

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid (CID 19976521) is 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is CCCCc1nc(C(C)CC)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is SZICHEJPALJYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-6-7-21-25-22(16(3)5-2)26-27(21)15-17-8-10-18(11-9-17)20-14-24-13-12-19(20)23(28)29/h8-14,16H,4-7,15H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 19976521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).