N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline

C30H22F3N5O2S — CID 175119675

About N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline

N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline (PubChem CID 175119675) has the molecular formula C30H22F3N5O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline.

Molecular Properties

• Compound Name: N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline
• PubChem CID: 175119675
• Molecular Formula: C30H22F3N5O2S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.14
• IUPAC Name: N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline
• SMILES: CSN(c1ccccc1)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc32)c1
• InChI: InChI=1S/C30H22F3N5O2S/c1-41-38(22-9-3-2-4-10-22)23-11-7-8-20(18-23)19-37-26-13-6-5-12-25(26)27(35-37)29-34-28(36-40-29)21-14-16-24(17-15-21)39-30(31,32)33/h2-18H,19H2,1H3
• InChIKey: ATWXUKQQRUCAMI-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 69.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?

The IUPAC name of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline (CID 175119675) is N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline.

What is the SMILES notation for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?

The canonical SMILES for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline is CSN(c1ccccc1)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)c3ccccc32)c1.

What is the InChIKey of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?

The InChIKey is ATWXUKQQRUCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O2S/c1-41-38(22-9-3-2-4-10-22)23-11-7-8-20(18-23)19-37-26-13-6-5-12-25(26)27(35-37)29-34-28(36-40-29)21-14-16-24(17-15-21)39-30(31,32)33/h2-18H,19H2,1H3.

What are the key properties of N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline?

N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline has a molecular weight of 573.60 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylsulfanyl-N-phenyl-3-[[3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]aniline is sourced from PubChem (CID 175119675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).