3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid

C26H30N4O3 — CID 18701379

IUPAC3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O3/c1-2-15-30-23(28-25(29-30)22(31)16-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21-9-6-14-27-24(21)26(32)33/h6,9-14,18H,2-5,7-8,15-17H2,1H3,(H,32,33)
InChIKeyRZWDXDKUQYHPJP-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.19
Rot. Bonds9

About 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid

3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 18701379) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID18701379
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O3/c1-2-15-30-23(28-25(29-30)22(31)16-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21-9-6-14-27-24(21)26(32)33/h6,9-14,18H,2-5,7-8,15-17H2,1H3,(H,32,33)
InChIKeyRZWDXDKUQYHPJP-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

Analyze 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylacetyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750133
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701354
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701432
1-[1-butyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]-2-cyclohexylethanone
CID 18700492
[1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-cyclohexylmethanone
CID 70059765
2-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701342
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
2-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700651
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 18701379) is 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid is CCCn1nc(C(=O)CC2CCCCC2)nc1Cc1ccc(-c2cccnc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is RZWDXDKUQYHPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-15-30-23(28-25(29-30)22(31)16-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21-9-6-14-27-24(21)26(32)33/h6,9-14,18H,2-5,7-8,15-17H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic 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 3-[4-[[5-(2-cyclohexylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 18701379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).