1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane

C19H27N5O — CID 136564268

IUPAC1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane
SMILESCN1CCN(C)CCN(Cc2ccc(Oc3ccccc3)nn2)CC1
InChIInChI=1S/C19H27N5O/c1-22-10-11-23(2)13-15-24(14-12-22)16-17-8-9-19(21-20-17)25-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3
InChIKeyQRJKCVITYGZWGJ-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.95
Rot. Bonds4

About 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane

1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane (PubChem CID 136564268) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane
PubChem CID136564268
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane
SMILESCN1CCN(C)CCN(Cc2ccc(Oc3ccccc3)nn2)CC1
InChIInChI=1S/C19H27N5O/c1-22-10-11-23(2)13-15-24(14-12-22)16-17-8-9-19(21-20-17)25-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3
InChIKeyQRJKCVITYGZWGJ-UHFFFAOYSA-N
XLogP1.95
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane?
The IUPAC name of 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane (CID 136564268) is 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane?
The canonical SMILES for 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane is CN1CCN(C)CCN(Cc2ccc(Oc3ccccc3)nn2)CC1.
What is the InChIKey of 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane?
The InChIKey is QRJKCVITYGZWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-22-10-11-23(2)13-15-24(14-12-22)16-17-8-9-19(21-20-17)25-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3.
What are the key properties of 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane?
1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane has a molecular weight of 341.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-[(6-phenoxypyridazin-3-yl)methyl]-1,4,7-triazonane is sourced from PubChem (CID 136564268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).