N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine

C18H17F3N4O — CID 170370867

About N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine

N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine (PubChem CID 170370867) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
• PubChem CID: 170370867
• Molecular Formula: C18H17F3N4O
• Molecular Weight: 362.36 g/mol
• Exact Mass: 362.14
• IUPAC Name: N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine
• SMILES: CNCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C18H17F3N4O/c1-22-10-9-13-3-2-4-14(11-13)17-23-12-25(24-17)15-5-7-16(8-6-15)26-18(19,20)21/h2-8,11-12,22H,9-10H2,1H3
• InChIKey: BVOOIYSSOPCXJK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.36
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine?

The IUPAC name of N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine (CID 170370867) is N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine.

What is the SMILES notation for N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine?

The canonical SMILES for N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine is CNCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine?

The InChIKey is BVOOIYSSOPCXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-22-10-9-13-3-2-4-14(11-13)17-23-12-25(24-17)15-5-7-16(8-6-15)26-18(19,20)21/h2-8,11-12,22H,9-10H2,1H3.

What are the key properties of N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine?

N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine has a molecular weight of 362.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 170370867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).