N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine

C31H34F5N7OS — CID 167211356

About N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine

N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine (PubChem CID 167211356) has the molecular formula C31H34F5N7OS and a molecular weight of 647.72 g/mol. Its IUPAC name is N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine
• PubChem CID: 167211356
• Molecular Formula: C31H34F5N7OS
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine
• SMILES: CNc1nc(-c2ccc(CNNC3SCCCN3c3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C31H34F5N7OS/c1-20(2)25-7-4-5-8-26(25)42-17-6-18-45-29(42)40-38-19-21-9-11-22(12-10-21)27-39-28(37-3)43(41-27)23-13-15-24(16-14-23)44-31(35,36)30(32,33)34/h4-5,7-16,20,29,38,40H,6,17-19H2,1-3H3,(H,37,39,41)
• InChIKey: YQMFWNDJCSXLKM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 79.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine?

The IUPAC name of N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine (CID 167211356) is N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine?

The canonical SMILES for N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine is CNc1nc(-c2ccc(CNNC3SCCCN3c3ccccc3C(C)C)cc2)nn1-c1ccc(OC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine?

The InChIKey is YQMFWNDJCSXLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N7OS/c1-20(2)25-7-4-5-8-26(25)42-17-6-18-45-29(42)40-38-19-21-9-11-22(12-10-21)27-39-28(37-3)43(41-27)23-13-15-24(16-14-23)44-31(35,36)30(32,33)34/h4-5,7-16,20,29,38,40H,6,17-19H2,1-3H3,(H,37,39,41).

What are the key properties of N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine?

N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine has a molecular weight of 647.72 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-5-[4-[[2-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-yl]hydrazinyl]methyl]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 167211356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).