N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine

C23H17F3N4O3 — CID 68947298

IUPACN-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H17F3N4O3/c1-30(15-9-10-19-20(12-15)32-13-31-19)18-8-3-2-7-17(18)22-27-21(28-29-22)14-5-4-6-16(11-14)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29)
InChIKeyWHVSTZZPDSEMKQ-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.53
Rot. Bonds5

About N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine

N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine (PubChem CID 68947298) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine
PubChem CID68947298
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC NameN-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine
SMILESCN(c1ccc2c(c1)OCO2)c1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C23H17F3N4O3/c1-30(15-9-10-19-20(12-15)32-13-31-19)18-8-3-2-7-17(18)22-27-21(28-29-22)14-5-4-6-16(11-14)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29)
InChIKeyWHVSTZZPDSEMKQ-UHFFFAOYSA-N
XLogP5.53
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine (CID 68947298) is N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine is CN(c1ccc2c(c1)OCO2)c1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine?
The InChIKey is WHVSTZZPDSEMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-30(15-9-10-19-20(12-15)32-13-31-19)18-8-3-2-7-17(18)22-27-21(28-29-22)14-5-4-6-16(11-14)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29).
What are the key properties of N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine?
N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine has a molecular weight of 454.41 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 68947298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).