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

C13H16N4O2S — CID 91910621

IUPAC2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C13H16N4O2S/c1-15-13(19)17-6-5-16(4-2-11(17)14-15)12(18)8-10-3-7-20-9-10/h3,7,9H,2,4-6,8H2,1H3
InChIKeyUHYRUALWOXNKDK-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.27
Rot. Bonds2

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

2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910621) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910621
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C13H16N4O2S/c1-15-13(19)17-6-5-16(4-2-11(17)14-15)12(18)8-10-3-7-20-9-10/h3,7,9H,2,4-6,8H2,1H3
InChIKeyUHYRUALWOXNKDK-UHFFFAOYSA-N
XLogP0.27
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-Methyl-7-(3-methylthiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910614
7-[(3-methyl-2-thienyl)carbonyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922344
2-(cyclopropylmethyl)-7-[(3-methyl-2-thienyl)carbonyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922440
2-(cyclopropylmethyl)-7-[2-(2-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922441
[3-oxo-7-[2-(3-thienyl)acetyl]-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-2(5H)-yl]methyl cyanide
CID 91922484
N-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-thiophen-3-ylacetamide
CID 91922702
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
4-cyclopentyl-2-methyl-5-{1-[2-(3-thienyl)acetyl]-3-piperidyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 124041274
4-methyl-1-(1-(2-(thiophen-3-yl)acetyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122244900
2-(Cyclopropylmethyl)-7-[2-(thiophen-3-YL)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910673
7-[2-(2-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922346
2-Methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922410

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910621) is 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is UHYRUALWOXNKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-15-13(19)17-6-5-16(4-2-11(17)14-15)12(18)8-10-3-7-20-9-10/h3,7,9H,2,4-6,8H2,1H3.
What are the key properties of 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 292.36 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).