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

C26H30N4O3 — CID 19976273

IUPAC2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(=O)CC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H30N4O3/c1-2-8-24-28-25(23(31)15-18-9-4-3-5-10-18)29-30(24)17-19-13-14-22(27-16-19)20-11-6-7-12-21(20)26(32)33/h6-7,11-14,16,18H,2-5,8-10,15,17H2,1H3,(H,32,33)
InChIKeyKWDMMJPKAYTUDO-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.19
Rot. Bonds9

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

2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976273) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID19976273
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCc1nc(C(=O)CC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C26H30N4O3/c1-2-8-24-28-25(23(31)15-18-9-4-3-5-10-18)29-30(24)17-19-13-14-22(27-16-19)20-11-6-7-12-21(20)26(32)33/h6-7,11-14,16,18H,2-5,8-10,15,17H2,1H3,(H,32,33)
InChIKeyKWDMMJPKAYTUDO-UHFFFAOYSA-N
XLogP5.19
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 19976273) is 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is CCCc1nc(C(=O)CC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is KWDMMJPKAYTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-8-24-28-25(23(31)15-18-9-4-3-5-10-18)29-30(24)17-19-13-14-22(27-16-19)20-11-6-7-12-21(20)26(32)33/h6-7,11-14,16,18H,2-5,8-10,15,17H2,1H3,(H,32,33).
What are the key properties of 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(2-cyclohexylacetyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).