5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one

C14H21N7O — CID 28734583

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCn3cncn3)c(=O)c2)CC1
InChIInChI=1S/C14H21N7O/c1-18-3-2-4-19(6-5-18)13-9-14(22)21(16-10-13)8-7-20-12-15-11-17-20/h9-12H,2-8H2,1H3
InChIKeyLNNKMGGDLRZKMM-UHFFFAOYSA-N
MW303.37 g/mol
LogP-0.32
Rot. Bonds4

About 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one

5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one (PubChem CID 28734583) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one
PubChem CID28734583
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCn3cncn3)c(=O)c2)CC1
InChIInChI=1S/C14H21N7O/c1-18-3-2-4-19(6-5-18)13-9-14(22)21(16-10-13)8-7-20-12-15-11-17-20/h9-12H,2-8H2,1H3
InChIKeyLNNKMGGDLRZKMM-UHFFFAOYSA-N
XLogP-0.32
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one (CID 28734583) is 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one is CN1CCCN(c2cnn(CCn3cncn3)c(=O)c2)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one?
The InChIKey is LNNKMGGDLRZKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-18-3-2-4-19(6-5-18)13-9-14(22)21(16-10-13)8-7-20-12-15-11-17-20/h9-12H,2-8H2,1H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one?
5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one has a molecular weight of 303.37 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 28734583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).