2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid

C22H26N4O2 — CID 19976768

IUPAC2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C22H26N4O2/c1-3-5-11-20-24-21(8-4-2)26(25-20)15-17-13-12-16(14-23-17)18-9-6-7-10-19(18)22(27)28/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,27,28)
InChIKeyDATDWJSGCWTKGC-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.38
Rot. Bonds9

About 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid

2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 19976768) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
PubChem CID19976768
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C22H26N4O2/c1-3-5-11-20-24-21(8-4-2)26(25-20)15-17-13-12-16(14-23-17)18-9-6-7-10-19(18)22(27)28/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,27,28)
InChIKeyDATDWJSGCWTKGC-UHFFFAOYSA-N
XLogP4.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid with MolForge

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Related Compounds

2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976653
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425
3-[4-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 139879187
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[5-[[5-butyl-3-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976287
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid (CID 19976768) is 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid is CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1.
What is the InChIKey of 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The InChIKey is DATDWJSGCWTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-5-11-20-24-21(8-4-2)26(25-20)15-17-13-12-16(14-23-17)18-9-6-7-10-19(18)22(27)28/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 378.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 19976768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).