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

C9H14N4O — CID 59006412

IUPAC1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(=O)N1CCc2nnc(C)n2CC1
InChIInChI=1S/C9H14N4O/c1-7-10-11-9-3-4-12(8(2)14)5-6-13(7)9/h3-6H2,1-2H3
InChIKeyBMZANJRJGKGYPN-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.01
Rot. Bonds

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

1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (PubChem CID 59006412) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
PubChem CID59006412
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(=O)N1CCc2nnc(C)n2CC1
InChIInChI=1S/C9H14N4O/c1-7-10-11-9-3-4-12(8(2)14)5-6-13(7)9/h3-6H2,1-2H3
InChIKeyBMZANJRJGKGYPN-UHFFFAOYSA-N
XLogP-0.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The IUPAC name of 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (CID 59006412) is 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The canonical SMILES for 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is CC(=O)N1CCc2nnc(C)n2CC1.
What is the InChIKey of 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The InChIKey is BMZANJRJGKGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-7-10-11-9-3-4-12(8(2)14)5-6-13(7)9/h3-6H2,1-2H3.
What are the key properties of 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 194.24 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 59006412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).