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

C27H26N4O3 — CID 18701227

IUPAC2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-15-31-25(29-26(30-31)24(32)16-19-9-5-4-6-10-19)17-20-13-14-23(28-18-20)21-11-7-8-12-22(21)27(33)34/h4-14,18H,2-3,15-17H2,1H3,(H,33,34)
InChIKeyWASJYBLHEXEFMM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.85
Rot. Bonds10

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

2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701227) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID18701227
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-15-31-25(29-26(30-31)24(32)16-19-9-5-4-6-10-19)17-20-13-14-23(28-18-20)21-11-7-8-12-22(21)27(33)34/h4-14,18H,2-3,15-17H2,1H3,(H,33,34)
InChIKeyWASJYBLHEXEFMM-UHFFFAOYSA-N
XLogP4.85
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[5-[[5-(1,1-dimethoxypropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700882
2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976451
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700714
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701399
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 18701227) is 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is CCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is WASJYBLHEXEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-3-15-31-25(29-26(30-31)24(32)16-19-9-5-4-6-10-19)17-20-13-14-23(28-18-20)21-11-7-8-12-22(21)27(33)34/h4-14,18H,2-3,15-17H2,1H3,(H,33,34).
What are the key properties of 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).