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

C23H26N4O3 — CID 19976338

IUPAC2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCCC(=O)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C23H26N4O3/c1-3-5-11-20(28)22-25-21(8-4-2)27(26-22)15-17-13-12-16(14-24-17)18-9-6-7-10-19(18)23(29)30/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,29,30)
InChIKeyHOEOZVNPILNREZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.41
Rot. Bonds10

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

2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid (PubChem CID 19976338) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
PubChem CID19976338
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
SMILESCCCCC(=O)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1
InChIInChI=1S/C23H26N4O3/c1-3-5-11-20(28)22-25-21(8-4-2)27(26-22)15-17-13-12-16(14-24-17)18-9-6-7-10-19(18)23(29)30/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,29,30)
InChIKeyHOEOZVNPILNREZ-UHFFFAOYSA-N
XLogP4.41
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872
1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976407
2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976653
phenyl-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanone
CID 19976381
2-[5-[(5-pentyl-3-propanoyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976451
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
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-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid (CID 19976338) is 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid is CCCCC(=O)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cn2)n1.
What is the InChIKey of 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
The InChIKey is HOEOZVNPILNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-5-11-20(28)22-25-21(8-4-2)27(26-22)15-17-13-12-16(14-24-17)18-9-6-7-10-19(18)23(29)30/h6-7,9-10,12-14H,3-5,8,11,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid?
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid has a molecular weight of 406.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 19976338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).