N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C23H21ClF3N9O3S — CID 146627174

About N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 146627174) has the molecular formula C23H21ClF3N9O3S and a molecular weight of 596.00 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 146627174
• Molecular Formula: C23H21ClF3N9O3S
• Molecular Weight: 596.00 g/mol
• Exact Mass: 595.11
• IUPAC Name: N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(Cl)nn3)s2)nn1
• InChI: InChI=1S/C23H21ClF3N9O3S/c24-17-12-36(35-31-17)13-20(38)29-22-34-33-21(40-22)7-2-1-5-15-8-9-18(32-30-15)28-19(37)11-14-4-3-6-16(10-14)39-23(25,26)27/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,28,32,37)(H,29,34,38)
• InChIKey: SJMZRLDXULXZGG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.00
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 146627174) is N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cn3cc(Cl)nn3)s2)nn1.

What is the InChIKey of N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is SJMZRLDXULXZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O3S/c24-17-12-36(35-31-17)13-20(38)29-22-34-33-21(40-22)7-2-1-5-15-8-9-18(32-30-15)28-19(37)11-14-4-3-6-16(10-14)39-23(25,26)27/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,28,32,37)(H,29,34,38).

What are the key properties of N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 596.00 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 146627174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).