[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

C16H23N7O2 — CID 97405173

IUPAC[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESCN(C)CCOCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2
InChIInChI=1S/C16H23N7O2/c1-21(2)8-9-25-12-14-15-11-22(6-3-7-23(15)20-19-14)16(24)13-4-5-17-18-10-13/h4-5,10H,3,6-9,11-12H2,1-2H3
InChIKeyRIVAKXKUQQGGLJ-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.19
Rot. Bonds6

About [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97405173) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97405173
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESCN(C)CCOCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2
InChIInChI=1S/C16H23N7O2/c1-21(2)8-9-25-12-14-15-11-22(6-3-7-23(15)20-19-14)16(24)13-4-5-17-18-10-13/h4-5,10H,3,6-9,11-12H2,1-2H3
InChIKeyRIVAKXKUQQGGLJ-UHFFFAOYSA-N
XLogP0.19
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (CID 97405173) is [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is CN(C)CCOCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2.
What is the InChIKey of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is RIVAKXKUQQGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-21(2)8-9-25-12-14-15-11-22(6-3-7-23(15)20-19-14)16(24)13-4-5-17-18-10-13/h4-5,10H,3,6-9,11-12H2,1-2H3.
What are the key properties of [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
[3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 345.41 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97405173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).