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

C13H20N6O — CID 110197895

IUPAC7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(CN2CCc3nn(C)c(=O)n3CC2)n(C)n1
InChIInChI=1S/C13H20N6O/c1-10-8-11(16(2)14-10)9-18-5-4-12-15-17(3)13(20)19(12)7-6-18/h8H,4-7,9H2,1-3H3
InChIKeyUGYCSLVJBXABGY-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.32
Rot. Bonds2

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

7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197895) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197895
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(CN2CCc3nn(C)c(=O)n3CC2)n(C)n1
InChIInChI=1S/C13H20N6O/c1-10-8-11(16(2)14-10)9-18-5-4-12-15-17(3)13(20)19(12)7-6-18/h8H,4-7,9H2,1-3H3
InChIKeyUGYCSLVJBXABGY-UHFFFAOYSA-N
XLogP-0.32
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-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 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197895) is 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cc(CN2CCc3nn(C)c(=O)n3CC2)n(C)n1.
What is the InChIKey of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is UGYCSLVJBXABGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-10-8-11(16(2)14-10)9-18-5-4-12-15-17(3)13(20)19(12)7-6-18/h8H,4-7,9H2,1-3H3.
What are the key properties of 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 276.34 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).