[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H20F3N5O5 — CID 118742760

IUPAC[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCCn2nnc(COCCO)c2C1
InChIInChI=1S/C15H19N5O3.C2HF3O2/c21-8-9-23-11-13-14-10-19(6-1-7-20(14)18-17-13)15(22)12-2-4-16-5-3-12;3-2(4,5)1(6)7/h2-5,21H,1,6-11H2;(H,6,7)
InChIKeyPLNJEFBFIDSEIO-UHFFFAOYSA-N
MW431.37 g/mol
LogP0.86
Rot. Bonds5

About [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742760) has the molecular formula C17H20F3N5O5 and a molecular weight of 431.37 g/mol. Its IUPAC name is [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742760
Molecular FormulaC17H20F3N5O5
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCCn2nnc(COCCO)c2C1
InChIInChI=1S/C15H19N5O3.C2HF3O2/c21-8-9-23-11-13-14-10-19(6-1-7-20(14)18-17-13)15(22)12-2-4-16-5-3-12;3-2(4,5)1(6)7/h2-5,21H,1,6-11H2;(H,6,7)
InChIKeyPLNJEFBFIDSEIO-UHFFFAOYSA-N
XLogP0.86
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone
CID 97517029
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744420
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluoro-4-pyridinyl)methanone
CID 129555752
3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide
CID 134074609
[3-(Cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825305
3-(Cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833114
(3-Fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155836729
[3-(Cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842100
[1-[2-(Dimethylamino)ethoxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155843835
N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155847557

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742760) is [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCCn2nnc(COCCO)c2C1.
What is the InChIKey of [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PLNJEFBFIDSEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3.C2HF3O2/c21-8-9-23-11-13-14-10-19(6-1-7-20(14)18-17-13)15(22)12-2-4-16-5-3-12;3-2(4,5)1(6)7/h2-5,21H,1,6-11H2;(H,6,7).
What are the key properties of [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).