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

C25H22N4O3 — CID 18701384

IUPAC2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C25H22N4O3/c1-2-14-29-22(27-24(28-29)23(30)18-8-4-3-5-9-18)15-17-12-13-21(26-16-17)19-10-6-7-11-20(19)25(31)32/h3-13,16H,2,14-15H2,1H3,(H,31,32)
InChIKeyDISMFVGKNWDDCB-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.27
Rot. Bonds8

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

2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701384) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
PubChem CID18701384
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
SMILESCCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C25H22N4O3/c1-2-14-29-22(27-24(28-29)23(30)18-8-4-3-5-9-18)15-17-12-13-21(26-16-17)19-10-6-7-11-20(19)25(31)32/h3-13,16H,2,14-15H2,1H3,(H,31,32)
InChIKeyDISMFVGKNWDDCB-UHFFFAOYSA-N
XLogP4.27
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid (CID 18701384) is 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is CCCn1nc(C(=O)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
The InChIKey is DISMFVGKNWDDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-14-29-22(27-24(28-29)23(30)18-8-4-3-5-9-18)15-17-12-13-21(26-16-17)19-10-6-7-11-20(19)25(31)32/h3-13,16H,2,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid?
2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-benzoyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).