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

C13H16N4O2S — CID 110197874

IUPAC2-methyl-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C13H16N4O2S/c1-15-13(19)17-7-6-16(5-4-11(17)14-15)12(18)9-10-3-2-8-20-10/h2-3,8H,4-7,9H2,1H3
InChIKeyPMDNBJXNLUNZKW-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.27
Rot. Bonds2

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

2-methyl-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197874) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-7-(2-thiophen-2-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-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197874
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-methyl-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C13H16N4O2S/c1-15-13(19)17-7-6-16(5-4-11(17)14-15)12(18)9-10-3-2-8-20-10/h2-3,8H,4-7,9H2,1H3
InChIKeyPMDNBJXNLUNZKW-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-thiophen-2-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-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197874) is 2-methyl-7-(2-thiophen-2-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-2-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-2-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)Cc1cccs1)CC2.
What is the InChIKey of 2-methyl-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is PMDNBJXNLUNZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-15-13(19)17-7-6-16(5-4-11(17)14-15)12(18)9-10-3-2-8-20-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-methyl-7-(2-thiophen-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-(2-thiophen-2-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-2-ylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).