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

C24H30N4O2 — CID 19976600

IUPAC3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H30N4O2/c1-4-5-6-23-26-22(12-7-17(2)3)27-28(23)16-18-8-10-19(11-9-18)21-15-25-14-13-20(21)24(29)30/h8-11,13-15,17H,4-7,12,16H2,1-3H3,(H,29,30)
InChIKeyQCNNUZQKVXNSJN-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.02
Rot. Bonds10

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

3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 19976600) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID19976600
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H30N4O2/c1-4-5-6-23-26-22(12-7-17(2)3)27-28(23)16-18-8-10-19(11-9-18)21-15-25-14-13-20(21)24(29)30/h8-11,13-15,17H,4-7,12,16H2,1-3H3,(H,29,30)
InChIKeyQCNNUZQKVXNSJN-UHFFFAOYSA-N
XLogP5.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[5-butyl-3-(3-methylbutyl)-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-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976751
4-[4-[[3-(3-methylbutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879133
3-[4-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 19976836
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
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-ethyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 19976167
3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879072
3-[4-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879113
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
[3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751009
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
[2-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751094

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 19976600) is 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCCc1nc(CCC(C)C)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is QCNNUZQKVXNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-5-6-23-26-22(12-7-17(2)3)27-28(23)16-18-8-10-19(11-9-18)21-15-25-14-13-20(21)24(29)30/h8-11,13-15,17H,4-7,12,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?
3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 19976600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).