[3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate

C21H20ClF3N8O4 — CID 118394513

About [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate

[3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate (PubChem CID 118394513) has the molecular formula C21H20ClF3N8O4 and a molecular weight of 540.89 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate.

Molecular Properties

• Compound Name: [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate
• PubChem CID: 118394513
• Molecular Formula: C21H20ClF3N8O4
• Molecular Weight: 540.89 g/mol
• Exact Mass: 540.12
• IUPAC Name: [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate
• SMILES: O=C(OCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2nc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
• InChI: InChI=1S/C21H20ClF3N8O4/c22-13-9-12(1-2-16(13)37-21(23,24)25)11-36-20(35)31-6-4-17-26-18(29-33(17)8-7-31)19(34)32-5-3-14-15(10-32)28-30-27-14/h1-2,9H,3-8,10-11H2,(H,27,28,30)
• InChIKey: XCYZSXPLZQJZCC-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.89
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate?

The IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate (CID 118394513) is [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate.

What is the SMILES notation for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate?

The canonical SMILES for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate is O=C(OCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2nc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.

What is the InChIKey of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate?

The InChIKey is XCYZSXPLZQJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8O4/c22-13-9-12(1-2-16(13)37-21(23,24)25)11-36-20(35)31-6-4-17-26-18(29-33(17)8-7-31)19(34)32-5-3-14-15(10-32)28-30-27-14/h1-2,9H,3-8,10-11H2,(H,27,28,30).

What are the key properties of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate?

[3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate has a molecular weight of 540.89 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 118394513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).