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

C24H22N4O2 — CID 18700780

IUPAC2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C24H22N4O2/c1-2-14-28-22(26-23(27-28)17-8-4-3-5-9-17)15-19-13-12-18(16-25-19)20-10-6-7-11-21(20)24(29)30/h3-13,16H,2,14-15H2,1H3,(H,29,30)
InChIKeySGZTWWKXHWVGOZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.71
Rot. Bonds7

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

2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 18700780) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
PubChem CID18700780
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C24H22N4O2/c1-2-14-28-22(26-23(27-28)17-8-4-3-5-9-17)15-19-13-12-18(16-25-19)20-10-6-7-11-21(20)24(29)30/h3-13,16H,2,14-15H2,1H3,(H,29,30)
InChIKeySGZTWWKXHWVGOZ-UHFFFAOYSA-N
XLogP4.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425
2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701392
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700651
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (CID 18700780) is 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is CCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The InChIKey is SGZTWWKXHWVGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-2-14-28-22(26-23(27-28)17-8-4-3-5-9-17)15-19-13-12-18(16-25-19)20-10-6-7-11-21(20)24(29)30/h3-13,16H,2,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 398.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18700780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).