trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H28N8O3 — CID 155678529

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155678529) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 155678529
• Molecular Formula: C26H28N8O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNc2nncc(-c3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H28N8O3/c1-16-23(37-19-10-6-9-18(13-19)25(35)36)12-11-20(29-16)24-22(34(2)33-31-24)15-27-26-30-21(14-28-32-26)17-7-4-3-5-8-17/h3-5,7-8,11-12,14,18-19H,6,9-10,13,15H2,1-2H3,(H,35,36)(H,27,30,32)/t18-,19-/m0/s1
• InChIKey: AWHXJLWXIBIKPX-OALUTQOASA-N
• XLogP: 3.67
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155678529) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2nncc(-c3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is AWHXJLWXIBIKPX-OALUTQOASA-N. The full InChI is InChI=1S/C26H28N8O3/c1-16-23(37-19-10-6-9-18(13-19)25(35)36)12-11-20(29-16)24-22(34(2)33-31-24)15-27-26-30-21(14-28-32-26)17-7-4-3-5-8-17/h3-5,7-8,11-12,14,18-19H,6,9-10,13,15H2,1-2H3,(H,35,36)(H,27,30,32)/t18-,19-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).