(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

C19H16F3N5O — CID 162626442

IUPAC(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)15-7-6-14(12-23-15)18(28)26-9-8-16-24-17(25-27(16)11-10-26)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyQGJHURXQDSXLIM-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.06
Rot. Bonds2

About (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 162626442) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID162626442
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCc2nc(-c3ccccc3)nn2CC1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)15-7-6-14(12-23-15)18(28)26-9-8-16-24-17(25-27(16)11-10-26)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyQGJHURXQDSXLIM-UHFFFAOYSA-N
XLogP3.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 162626442) is (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCc2nc(-c3ccccc3)nn2CC1.
What is the InChIKey of (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is QGJHURXQDSXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-19(21,22)15-7-6-14(12-23-15)18(28)26-9-8-16-24-17(25-27(16)11-10-26)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 387.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 162626442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).