6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine

C12H17ClN4 — CID 43144368

IUPAC6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCCCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C12H17ClN4/c1-2-3-4-5-6-7-11-14-15-12-9-8-10(13)16-17(11)12/h8-9H,2-7H2,1H3
InChIKeyVUNTWVOBGIKOSU-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.29
Rot. Bonds6

About 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 43144368) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID43144368
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCCCCCCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C12H17ClN4/c1-2-3-4-5-6-7-11-14-15-12-9-8-10(13)16-17(11)12/h8-9H,2-7H2,1H3
InChIKeyVUNTWVOBGIKOSU-UHFFFAOYSA-N
XLogP3.29
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 141276323
1-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-N,N-dimethylmethanamine
CID 63189570
5-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)pentan-1-amine
CID 62043687
6-chloro-3-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43144335
2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
CID 95934378
3-(4-butylcyclohexyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
CID 43327033
6-chloro-3-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 114289854
6-chloro-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39732405
3-octyl-1,2,4-triazol-4-amine
CID 165358643
3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 55068173
3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 65427572
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
CID 43327060

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 43144368) is 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine is CCCCCCCc1nnc2ccc(Cl)nn12.
What is the InChIKey of 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VUNTWVOBGIKOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-2-3-4-5-6-7-11-14-15-12-9-8-10(13)16-17(11)12/h8-9H,2-7H2,1H3.
What are the key properties of 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 252.75 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-heptyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 43144368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).