[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium

C9H13N6O+ — CID 168917019

IUPAC[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESC[C@H]([NH3+])c1ncnn1-c1ccc(=O)n(C)n1
InChIInChI=1S/C9H12N6O/c1-6(10)9-11-5-12-15(9)7-3-4-8(16)14(2)13-7/h3-6H,10H2,1-2H3/p+1/t6-/m0/s1
InChIKeySSJKUDDWCIDGKJ-LURJTMIESA-O
MW221.24 g/mol
LogP-1.34
Rot. Bonds2

About [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium

[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium (PubChem CID 168917019) has the molecular formula C9H13N6O+ and a molecular weight of 221.24 g/mol. Its IUPAC name is [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium
PubChem CID168917019
Molecular FormulaC9H13N6O+
Molecular Weight221.24 g/mol
Exact Mass221.11
IUPAC Name[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESC[C@H]([NH3+])c1ncnn1-c1ccc(=O)n(C)n1
InChIInChI=1S/C9H12N6O/c1-6(10)9-11-5-12-15(9)7-3-4-8(16)14(2)13-7/h3-6H,10H2,1-2H3/p+1/t6-/m0/s1
InChIKeySSJKUDDWCIDGKJ-LURJTMIESA-O
XLogP-1.34
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium (CID 168917019) is [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium is C[C@H]([NH3+])c1ncnn1-c1ccc(=O)n(C)n1.
What is the InChIKey of [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The InChIKey is SSJKUDDWCIDGKJ-LURJTMIESA-O. The full InChI is InChI=1S/C9H12N6O/c1-6(10)9-11-5-12-15(9)7-3-4-8(16)14(2)13-7/h3-6H,10H2,1-2H3/p+1/t6-/m0/s1.
What are the key properties of [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
[(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium has a molecular weight of 221.24 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(1-methyl-6-oxopyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]azanium is sourced from PubChem (CID 168917019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).