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

C13H16N4O2S — CID 91910614

IUPAC2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H16N4O2S/c1-9-4-8-20-11(9)12(18)16-5-3-10-14-15(2)13(19)17(10)7-6-16/h4,8H,3,5-7H2,1-2H3
InChIKeyNJNXJFJHTAQDCE-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.65
Rot. Bonds1

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

2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910614) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910614
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H16N4O2S/c1-9-4-8-20-11(9)12(18)16-5-3-10-14-15(2)13(19)17(10)7-6-16/h4,8H,3,5-7H2,1-2H3
InChIKeyNJNXJFJHTAQDCE-UHFFFAOYSA-N
XLogP0.65
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[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 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910614) is 2-methyl-7-(3-methylthiophene-2-carbonyl)-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-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccsc1C(=O)N1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is NJNXJFJHTAQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-9-4-8-20-11(9)12(18)16-5-3-10-14-15(2)13(19)17(10)7-6-16/h4,8H,3,5-7H2,1-2H3.
What are the key properties of 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-(3-methylthiophene-2-carbonyl)-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 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).