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

C13H16N6O2 — CID 97405161

IUPAC[3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESCOCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2
InChIInChI=1S/C13H16N6O2/c1-21-9-11-12-8-18(5-2-6-19(12)17-16-11)13(20)10-3-4-14-15-7-10/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXNOIWPFSCRALRO-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.26
Rot. Bonds3

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

[3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97405161) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97405161
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name[3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESCOCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2
InChIInChI=1S/C13H16N6O2/c1-21-9-11-12-8-18(5-2-6-19(12)17-16-11)13(20)10-3-4-14-15-7-10/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXNOIWPFSCRALRO-UHFFFAOYSA-N
XLogP0.26
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (CID 97405161) is [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is COCc1nnn2c1CN(C(=O)c1ccnnc1)CCC2.
What is the InChIKey of [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is XNOIWPFSCRALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-9-11-12-8-18(5-2-6-19(12)17-16-11)13(20)10-3-4-14-15-7-10/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
[3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 288.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97405161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).