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

C16H21N5O3 — CID 166666148

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

trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166666148) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 166666148
• Molecular Formula: C16H21N5O3
• Molecular Weight: 331.38 g/mol
• Exact Mass: 331.16
• IUPAC Name: trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2N)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C16H21N5O3/c1-9-13(24-11-5-3-4-10(8-11)16(22)23)7-6-12(18-9)14-15(17)21(2)20-19-14/h6-7,10-11H,3-5,8,17H2,1-2H3,(H,22,23)/t10-,11-/m0/s1
• InChIKey: ORUNEXZVIGSAMM-QWRGUYRKSA-N
• XLogP: 1.79
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.38
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166666148) is trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2N)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is ORUNEXZVIGSAMM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9-13(24-11-5-3-4-10(8-11)16(22)23)7-6-12(18-9)14-15(17)21(2)20-19-14/h6-7,10-11H,3-5,8,17H2,1-2H3,(H,22,23)/t10-,11-/m0/s1.

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

trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166666148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).