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

C14H16F2N8 — CID 133382997

IUPAC3-(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
SMILESFC(F)c1nnc2ccc(NCc3nnc4n3CCCCC4)nn12
InChIInChI=1S/C14H16F2N8/c15-13(16)14-21-19-11-6-5-9(22-24(11)14)17-8-12-20-18-10-4-2-1-3-7-23(10)12/h5-6,13H,1-4,7-8H2,(H,17,22)
InChIKeyBAVZXOPZLBKDGR-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.99
Rot. Bonds4

About 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

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 (PubChem CID 133382997) has the molecular formula C14H16F2N8 and a molecular weight of 334.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID133382997
Molecular FormulaC14H16F2N8
Molecular Weight334.33 g/mol
Exact Mass334.15
IUPAC Name3-(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
SMILESFC(F)c1nnc2ccc(NCc3nnc4n3CCCCC4)nn12
InChIInChI=1S/C14H16F2N8/c15-13(16)14-21-19-11-6-5-9(22-24(11)14)17-8-12-20-18-10-4-2-1-3-7-23(10)12/h5-6,13H,1-4,7-8H2,(H,17,22)
InChIKeyBAVZXOPZLBKDGR-UHFFFAOYSA-N
XLogP1.99
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
CID 133424320
4-[(2S)-butan-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523875
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
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
3-(difluoromethyl)-N-[2-(4-fluorophenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133366197
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
2-(difluoromethoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077157
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)c1nnc2ccc(NCc3nnc4n3CCCCC4)nn12.
What is the InChIKey of 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?
The InChIKey is BAVZXOPZLBKDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N8/c15-13(16)14-21-19-11-6-5-9(22-24(11)14)17-8-12-20-18-10-4-2-1-3-7-23(10)12/h5-6,13H,1-4,7-8H2,(H,17,22).
What are the key properties of 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?
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 has a molecular weight of 334.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133382997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).