2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine

C28H33N5O — CID 59416726

About 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine

2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine (PubChem CID 59416726) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine.

Molecular Properties

• Compound Name: 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
• PubChem CID: 59416726
• Molecular Formula: C28H33N5O
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.27
• IUPAC Name: 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
• SMILES: CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2n[nH]c(C(C)(C)N)n2)cc1
• InChI: InChI=1S/C28H33N5O/c1-19(2)28(5,22-13-15-24(16-14-22)34-18-23-8-6-7-17-30-23)21-11-9-20(10-12-21)25-31-26(33-32-25)27(3,4)29/h6-17,19H,18,29H2,1-5H3,(H,31,32,33)
• InChIKey: OYVGEEFEDHBVFL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine?

The IUPAC name of 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine (CID 59416726) is 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine.

What is the SMILES notation for 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine?

The canonical SMILES for 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine is CC(C)C(C)(c1ccc(OCc2ccccn2)cc1)c1ccc(-c2n[nH]c(C(C)(C)N)n2)cc1.

What is the InChIKey of 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine?

The InChIKey is OYVGEEFEDHBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-19(2)28(5,22-13-15-24(16-14-22)34-18-23-8-6-7-17-30-23)21-11-9-20(10-12-21)25-31-26(33-32-25)27(3,4)29/h6-17,19H,18,29H2,1-5H3,(H,31,32,33).

What are the key properties of 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine?

2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine has a molecular weight of 455.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine is sourced from PubChem (CID 59416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).