6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

C19H19F3N6O — CID 53330392

IUPAC6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCN(C)CCCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N6O/c1-27(2)7-4-8-29-17-6-5-12(9-13(17)19(20,21)22)14-10-16-18(15(11-23)24-14)25-26-28(16)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyQHHYEOKIFJXFKN-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.25
Rot. Bonds6

About 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile

6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53330392) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53330392
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCN(C)CCCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C19H19F3N6O/c1-27(2)7-4-8-29-17-6-5-12(9-13(17)19(20,21)22)14-10-16-18(15(11-23)24-14)25-26-28(16)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyQHHYEOKIFJXFKN-UHFFFAOYSA-N
XLogP3.25
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (CID 53330392) is 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is CN(C)CCCOc1ccc(-c2cc3c(nnn3C)c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is QHHYEOKIFJXFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-27(2)7-4-8-29-17-6-5-12(9-13(17)19(20,21)22)14-10-16-18(15(11-23)24-14)25-26-28(16)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53330392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).