3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C11H13N5 — CID 166389586

IUPAC3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cnnc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C11H13N5/c1-2-6-10-14-15-11(16(10)8-3-1)9-5-4-7-12-13-9/h4-5,7H,1-3,6,8H2
InChIKeyALPNLOFFKYINQY-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.46
Rot. Bonds1

About 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 166389586) has the molecular formula C11H13N5 and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID166389586
Molecular FormulaC11H13N5
Molecular Weight215.26 g/mol
Exact Mass215.12
IUPAC Name3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cnnc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C11H13N5/c1-2-6-10-14-15-11(16(10)8-3-1)9-5-4-7-12-13-9/h4-5,7H,1-3,6,8H2
InChIKeyALPNLOFFKYINQY-UHFFFAOYSA-N
XLogP1.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-bromo-2-pyridinyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 140925336
3-(1-methylpyrrol-2-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 139021513
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
3-[4-(tetrazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2445343
3-naphthalen-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603851
3-(2,3-dihydro-1H-indol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43325954
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2421083
4-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 63652461
3-(1,3-benzodioxol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75527724
3-(2,3-dihydro-1H-isoindol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 103999451
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647

Frequently Asked Questions

What is the IUPAC name of 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 166389586) is 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cnnc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ALPNLOFFKYINQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5/c1-2-6-10-14-15-11(16(10)8-3-1)9-5-4-7-12-13-9/h4-5,7H,1-3,6,8H2.
What are the key properties of 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 215.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridazin-3-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 166389586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).