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

C22H26N4O2 — CID 18701392

IUPAC2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(C(C)(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C22H26N4O2/c1-5-12-26-19(24-21(25-26)22(2,3)4)13-16-11-10-15(14-23-16)17-8-6-7-9-18(17)20(27)28/h6-11,14H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyZLHQYOYBLJKPHU-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.34
Rot. Bonds6

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

2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 18701392) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
PubChem CID18701392
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCn1nc(C(C)(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C22H26N4O2/c1-5-12-26-19(24-21(25-26)22(2,3)4)13-16-11-10-15(14-23-16)17-8-6-7-9-18(17)20(27)28/h6-11,14H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyZLHQYOYBLJKPHU-UHFFFAOYSA-N
XLogP4.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[5-[(3-tert-butyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976804
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid (CID 18701392) is 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is CCCn1nc(C(C)(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
The InChIKey is ZLHQYOYBLJKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-5-12-26-19(24-21(25-26)22(2,3)4)13-16-11-10-15(14-23-16)17-8-6-7-9-18(17)20(27)28/h6-11,14H,5,12-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid?
2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 378.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-tert-butyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18701392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).