2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid

C15H19F3N6O4 — CID 118742626

IUPAC2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C13H18N6O2.C2HF3O2/c20-7-8-21-10-11-12-9-18(13-14-3-1-4-15-13)5-2-6-19(12)17-16-11;3-2(4,5)1(6)7/h1,3-4,20H,2,5-10H2;(H,6,7)
InChIKeyWYQJSASWJUGTSN-UHFFFAOYSA-N
MW404.35 g/mol
LogP0.62
Rot. Bonds5

About 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid

2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 118742626) has the molecular formula C15H19F3N6O4 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
PubChem CID118742626
Molecular FormulaC15H19F3N6O4
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Name2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C13H18N6O2.C2HF3O2/c20-7-8-21-10-11-12-9-18(13-14-3-1-4-15-13)5-2-6-19(12)17-16-11;3-2(4,5)1(6)7/h1,3-4,20H,2,5-10H2;(H,6,7)
InChIKeyWYQJSASWJUGTSN-UHFFFAOYSA-N
XLogP0.62
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid (CID 118742626) is 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(c1ncccn1)CCC2.
What is the InChIKey of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is WYQJSASWJUGTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2.C2HF3O2/c20-7-8-21-10-11-12-9-18(13-14-3-1-4-15-13)5-2-6-19(12)17-16-11;3-2(4,5)1(6)7/h1,3-4,20H,2,5-10H2;(H,6,7).
What are the key properties of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid?
2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 404.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).