7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C12H14N4O2S — CID 110197862

IUPAC7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1ccsc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O2S/c17-11(7-9-2-6-19-8-9)15-3-1-10-13-14-12(18)16(10)5-4-15/h2,6,8H,1,3-5,7H2,(H,14,18)
InChIKeyAJSUSDJGULVBKC-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.26
Rot. Bonds2

About 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197862) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197862
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(Cc1ccsc1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O2S/c17-11(7-9-2-6-19-8-9)15-3-1-10-13-14-12(18)16(10)5-4-15/h2,6,8H,1,3-5,7H2,(H,14,18)
InChIKeyAJSUSDJGULVBKC-UHFFFAOYSA-N
XLogP0.26
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197862) is 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(Cc1ccsc1)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is AJSUSDJGULVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-11(7-9-2-6-19-8-9)15-3-1-10-13-14-12(18)16(10)5-4-15/h2,6,8H,1,3-5,7H2,(H,14,18).
What are the key properties of 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 278.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).