N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H13ClF3N5 — CID 133473905

IUPACN-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13ClF3N5/c1-10(11-6-7-14(19)13-5-3-2-4-12(11)13)23-15-8-9-16-24-25-17(18(20,21)22)27(16)26-15/h2-10H,1H3,(H,23,26)
InChIKeyIJNUVHRXFBHKGA-UHFFFAOYSA-N
MW391.78 g/mol
LogP5.12
Rot. Bonds3

About N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133473905) has the molecular formula C18H13ClF3N5 and a molecular weight of 391.78 g/mol. Its IUPAC name is N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133473905
Molecular FormulaC18H13ClF3N5
Molecular Weight391.78 g/mol
Exact Mass391.08
IUPAC NameN-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13ClF3N5/c1-10(11-6-7-14(19)13-5-3-2-4-12(11)13)23-15-8-9-16-24-25-17(18(20,21)22)27(16)26-15/h2-10H,1H3,(H,23,26)
InChIKeyIJNUVHRXFBHKGA-UHFFFAOYSA-N
XLogP5.12
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
(1R)-1-(2-chlorophenyl)-N,N-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35916554
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705215
N-[1-(2-bromophenyl)ethyl]-3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488915
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
(2S)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434767
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 30096599
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 30096596
(1R)-1-(2-fluorophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 94809269
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133363383

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133473905) is N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccc(Cl)c2ccccc12.
What is the InChIKey of N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is IJNUVHRXFBHKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5/c1-10(11-6-7-14(19)13-5-3-2-4-12(11)13)23-15-8-9-16-24-25-17(18(20,21)22)27(16)26-15/h2-10H,1H3,(H,23,26).
What are the key properties of N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 391.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).