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

C19H18F3N5O4S — CID 155856910

IUPAC[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCCn2nnc(COc3ccccn3)c2C1
InChIInChI=1S/C17H17N5O2S.C2HF3O2/c23-17(13-5-9-25-12-13)21-7-3-8-22-15(10-21)14(19-20-22)11-24-16-4-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,4-6,9,12H,3,7-8,10-11H2;(H,6,7)
InChIKeySMBVQUJBNDOKGN-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.99
Rot. Bonds4

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

[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155856910) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 g/mol. Its IUPAC name is [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155856910
Molecular FormulaC19H18F3N5O4S
Molecular Weight469.45 g/mol
Exact Mass469.10
IUPAC Name[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCCn2nnc(COc3ccccn3)c2C1
InChIInChI=1S/C17H17N5O2S.C2HF3O2/c23-17(13-5-9-25-12-13)21-7-3-8-22-15(10-21)14(19-20-22)11-24-16-4-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,4-6,9,12H,3,7-8,10-11H2;(H,6,7)
InChIKeySMBVQUJBNDOKGN-UHFFFAOYSA-N
XLogP2.99
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155856910) is [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCCn2nnc(COc3ccccn3)c2C1.
What is the InChIKey of [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SMBVQUJBNDOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C2HF3O2/c23-17(13-5-9-25-12-13)21-7-3-8-22-15(10-21)14(19-20-22)11-24-16-4-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,4-6,9,12H,3,7-8,10-11H2;(H,6,7).
What are the key properties of [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).