2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine

C19H17F3N4O — CID 170147331

IUPAC2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1n[nH]nc1-c1ccc(OC)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N4O/c1-11(10-23)17-18(25-26-24-17)13-6-7-16(27-2)15(9-13)12-4-3-5-14(8-12)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26)/b23-10+
InChIKeyKZDJBRGUPMWKHY-AUEPDCJTSA-N
MW374.37 g/mol
LogP4.92
Rot. Bonds5

About 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine

2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine (PubChem CID 170147331) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine.

Molecular Properties

Compound Name2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine
PubChem CID170147331
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1n[nH]nc1-c1ccc(OC)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N4O/c1-11(10-23)17-18(25-26-24-17)13-6-7-16(27-2)15(9-13)12-4-3-5-14(8-12)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26)/b23-10+
InChIKeyKZDJBRGUPMWKHY-AUEPDCJTSA-N
XLogP4.92
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine?
The IUPAC name of 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine (CID 170147331) is 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine.
What is the SMILES notation for 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine?
The canonical SMILES for 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine is [H]/N=C/C(C)c1n[nH]nc1-c1ccc(OC)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine?
The InChIKey is KZDJBRGUPMWKHY-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-11(10-23)17-18(25-26-24-17)13-6-7-16(27-2)15(9-13)12-4-3-5-14(8-12)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26)/b23-10+.
What are the key properties of 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine?
2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine has a molecular weight of 374.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazol-4-yl]propan-1-imine is sourced from PubChem (CID 170147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).