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

C27H26N4O3 — CID 19976314

IUPAC2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-13-25-29-26(24(32)16-19-9-5-4-6-10-19)30-31(25)18-20-14-15-23(28-17-20)21-11-7-8-12-22(21)27(33)34/h4-12,14-15,17H,2-3,13,16,18H2,1H3,(H,33,34)
InChIKeyWJHWEQPCHVUKFL-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.85
Rot. Bonds10

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

2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976314) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID19976314
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H26N4O3/c1-2-3-13-25-29-26(24(32)16-19-9-5-4-6-10-19)30-31(25)18-20-14-15-23(28-17-20)21-11-7-8-12-22(21)27(33)34/h4-12,14-15,17H,2-3,13,16,18H2,1H3,(H,33,34)
InChIKeyWJHWEQPCHVUKFL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976314) is 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCCc1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is WJHWEQPCHVUKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-3-13-25-29-26(24(32)16-19-9-5-4-6-10-19)30-31(25)18-20-14-15-23(28-17-20)21-11-7-8-12-22(21)27(33)34/h4-12,14-15,17H,2-3,13,16,18H2,1H3,(H,33,34).
What are the key properties of 2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-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-[[5-butyl-3-(2-phenylacetyl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).