1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C20H13F3N6O — CID 53330901

IUPAC1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H13F3N6O/c1-29-17-9-15(26-16(10-24)19(17)27-28-29)13-2-3-18(14(8-13)20(21,22)23)30-11-12-4-6-25-7-5-12/h2-9H,11H2,1H3
InChIKeyVEULCSKKQKFWQF-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.89
Rot. Bonds4

About 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53330901) has the molecular formula C20H13F3N6O and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53330901
Molecular FormulaC20H13F3N6O
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC Name1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H13F3N6O/c1-29-17-9-15(26-16(10-24)19(17)27-28-29)13-2-3-18(14(8-13)20(21,22)23)30-11-12-4-6-25-7-5-12/h2-9H,11H2,1H3
InChIKeyVEULCSKKQKFWQF-UHFFFAOYSA-N
XLogP3.89
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53330901) is 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is VEULCSKKQKFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O/c1-29-17-9-15(26-16(10-24)19(17)27-28-29)13-2-3-18(14(8-13)20(21,22)23)30-11-12-4-6-25-7-5-12/h2-9H,11H2,1H3.
What are the key properties of 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 410.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53330901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).