N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine

C24H25FN6O2S — CID 135231741

About N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine

N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine (PubChem CID 135231741) has the molecular formula C24H25FN6O2S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine.

Molecular Properties

• Compound Name: N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine
• PubChem CID: 135231741
• Molecular Formula: C24H25FN6O2S
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(C)(C)F)cc3)no2)nn1Cc1cccc(SNC2CC2)c1
• InChI: InChI=1S/C24H25FN6O2S/c1-15-26-22(28-31(15)14-16-5-4-6-20(13-16)34-30-18-9-10-18)23-27-21(29-33-23)17-7-11-19(12-8-17)32-24(2,3)25/h4-8,11-13,18,30H,9-10,14H2,1-3H3
• InChIKey: BEPIPDSBVAQCAI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine?

The IUPAC name of N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine (CID 135231741) is N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine.

What is the SMILES notation for N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine?

The canonical SMILES for N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine is Cc1nc(-c2nc(-c3ccc(OC(C)(C)F)cc3)no2)nn1Cc1cccc(SNC2CC2)c1.

What is the InChIKey of N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine?

The InChIKey is BEPIPDSBVAQCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S/c1-15-26-22(28-31(15)14-16-5-4-6-20(13-16)34-30-18-9-10-18)23-27-21(29-33-23)17-7-11-19(12-8-17)32-24(2,3)25/h4-8,11-13,18,30H,9-10,14H2,1-3H3.

What are the key properties of N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine?

N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine has a molecular weight of 480.57 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine is sourced from PubChem (CID 135231741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).