N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H16N8 — CID 167842991

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cc2nncn2nc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H16N8/c1-2-4-11-17-18-13(20(11)7-3-1)8-14-10-5-6-12-16-15-9-21(12)19-10/h5-6,9H,1-4,7-8H2,(H,14,19)
InChIKeyGPLOKGSGBWZZLN-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.05
Rot. Bonds3

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 167842991) has the molecular formula C13H16N8 and a molecular weight of 284.33 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID167842991
Molecular FormulaC13H16N8
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cc2nncn2nc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H16N8/c1-2-4-11-17-18-13(20(11)7-3-1)8-14-10-5-6-12-16-15-9-21(12)19-10/h5-6,9H,1-4,7-8H2,(H,14,19)
InChIKeyGPLOKGSGBWZZLN-UHFFFAOYSA-N
XLogP1.05
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

3-(difluoromethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133382997
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 17489506
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
5,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-amine
CID 133488550
N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 53499873
5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
CID 133424320
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 20880735
6-bromo-7-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
CID 127616540
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91782471
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 167842991) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1cc2nncn2nc1NCc1nnc2n1CCCCC2.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is GPLOKGSGBWZZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8/c1-2-4-11-17-18-13(20(11)7-3-1)8-14-10-5-6-12-16-15-9-21(12)19-10/h5-6,9H,1-4,7-8H2,(H,14,19).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 284.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 167842991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).