3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one

C6H8N6O — CID 601835

IUPAC3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one
SMILESCC1=CC(=O)Nc2nnc(N)n2N1
InChIInChI=1S/C6H8N6O/c1-3-2-4(13)8-6-10-9-5(7)12(6)11-3/h2,11H,1H3,(H2,7,9)(H,8,10,13)
InChIKeyYYPHFMZOVCVRQA-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.74
Rot. Bonds

About 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one

3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one (PubChem CID 601835) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one.

Molecular Properties

Compound Name3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one
PubChem CID601835
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one
SMILESCC1=CC(=O)Nc2nnc(N)n2N1
InChIInChI=1S/C6H8N6O/c1-3-2-4(13)8-6-10-9-5(7)12(6)11-3/h2,11H,1H3,(H2,7,9)(H,8,10,13)
InChIKeyYYPHFMZOVCVRQA-UHFFFAOYSA-N
XLogP-0.74
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one?
The IUPAC name of 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one (CID 601835) is 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one.
What is the SMILES notation for 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one?
The canonical SMILES for 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one is CC1=CC(=O)Nc2nnc(N)n2N1.
What is the InChIKey of 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one?
The InChIKey is YYPHFMZOVCVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O/c1-3-2-4(13)8-6-10-9-5(7)12(6)11-3/h2,11H,1H3,(H2,7,9)(H,8,10,13).
What are the key properties of 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one?
3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one has a molecular weight of 180.17 g/mol, XLogP of -0.74, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-5,9-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8-one is sourced from PubChem (CID 601835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).