(1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate

C24H26ClF3N6O2 — CID 146754366

About (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate

(1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 146754366) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

• Compound Name: (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate
• PubChem CID: 146754366
• Molecular Formula: C24H26ClF3N6O2
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.18
• IUPAC Name: (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate
• SMILES: CC(C)(C)N1CC(OC(=O)Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
• InChI: InChI=1S/C24H26ClF3N6O2/c1-23(2,3)34-11-16(12-34)36-19(35)8-13-4-6-14(7-5-13)20-17(24(26,27)28)9-15(10-18(20)25)30-22-31-21(29)32-33-22/h4-7,9-10,16H,8,11-12H2,1-3H3,(H4,29,30,31,32,33)
• InChIKey: ROAAAOAPMOSSPX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate?

The IUPAC name of (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate (CID 146754366) is (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate.

What is the SMILES notation for (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate?

The canonical SMILES for (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate is CC(C)(C)N1CC(OC(=O)Cc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.

What is the InChIKey of (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate?

The InChIKey is ROAAAOAPMOSSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-23(2,3)34-11-16(12-34)36-19(35)8-13-4-6-14(7-5-13)20-17(24(26,27)28)9-15(10-18(20)25)30-22-31-21(29)32-33-22/h4-7,9-10,16H,8,11-12H2,1-3H3,(H4,29,30,31,32,33).

What are the key properties of (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate?

(1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 522.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tert-butylazetidin-3-yl) 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 146754366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).