1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one

C12H16N6O — CID 75421993

IUPAC1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one
SMILESCc1nc2ncnn2c(N2CCNC(=O)CC2)c1C
InChIInChI=1S/C12H16N6O/c1-8-9(2)16-12-14-7-15-18(12)11(8)17-5-3-10(19)13-4-6-17/h7H,3-6H2,1-2H3,(H,13,19)
InChIKeyROEDLHNBAUPMDI-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.07
Rot. Bonds1

About 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one

1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one (PubChem CID 75421993) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one
PubChem CID75421993
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one
SMILESCc1nc2ncnn2c(N2CCNC(=O)CC2)c1C
InChIInChI=1S/C12H16N6O/c1-8-9(2)16-12-14-7-15-18(12)11(8)17-5-3-10(19)13-4-6-17/h7H,3-6H2,1-2H3,(H,13,19)
InChIKeyROEDLHNBAUPMDI-UHFFFAOYSA-N
XLogP0.07
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-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 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one (CID 75421993) is 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one is Cc1nc2ncnn2c(N2CCNC(=O)CC2)c1C.
What is the InChIKey of 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one?
The InChIKey is ROEDLHNBAUPMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8-9(2)16-12-14-7-15-18(12)11(8)17-5-3-10(19)13-4-6-17/h7H,3-6H2,1-2H3,(H,13,19).
What are the key properties of 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one?
1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one has a molecular weight of 260.30 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 75421993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).