N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H15ClFN5 — CID 133305056

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C3CC3)n2n1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFN5/c1-9(12-5-4-11(18)8-13(12)17)19-14-6-7-15-20-21-16(10-2-3-10)23(15)22-14/h4-10H,2-3H2,1H3,(H,19,22)
InChIKeyDIVSBSAVGADMJM-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.97
Rot. Bonds4

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133305056) has the molecular formula C16H15ClFN5 and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133305056
Molecular FormulaC16H15ClFN5
Molecular Weight331.78 g/mol
Exact Mass331.10
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C3CC3)n2n1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H15ClFN5/c1-9(12-5-4-11(18)8-13(12)17)19-14-6-7-15-20-21-16(10-2-3-10)23(15)22-14/h4-10H,2-3H2,1H3,(H,19,22)
InChIKeyDIVSBSAVGADMJM-UHFFFAOYSA-N
XLogP3.97
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

3-cyclopropyl-6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133294652
3-cyclopropyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295175
6-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]pyrazin-2-amine
CID 133305089
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768876
N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473905
2,4,6-trichloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 43773688
4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,6-dimethylaniline
CID 63449107
3-cyclopropyl-N-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133383342
3-cyclopropyl-N-(1,2-diphenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133334498
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133305056) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(Nc1ccc2nnc(C3CC3)n2n1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is DIVSBSAVGADMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5/c1-9(12-5-4-11(18)8-13(12)17)19-14-6-7-15-20-21-16(10-2-3-10)23(15)22-14/h4-10H,2-3H2,1H3,(H,19,22).
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 331.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133305056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).