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

C13H8ClF4N5 — CID 39352377

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1cccc(Cl)c1CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H8ClF4N5/c14-8-2-1-3-9(15)7(8)6-19-10-4-5-11-20-21-12(13(16,17)18)23(11)22-10/h1-5H,6H2,(H,19,22)
InChIKeySZOKRQRVAUHAOJ-UHFFFAOYSA-N
MW345.69 g/mol
LogP3.55
Rot. Bonds3

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

N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 39352377) has the molecular formula C13H8ClF4N5 and a molecular weight of 345.69 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID39352377
Molecular FormulaC13H8ClF4N5
Molecular Weight345.69 g/mol
Exact Mass345.04
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1cccc(Cl)c1CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H8ClF4N5/c14-8-2-1-3-9(15)7(8)6-19-10-4-5-11-20-21-12(13(16,17)18)23(11)22-10/h1-5H,6H2,(H,19,22)
InChIKeySZOKRQRVAUHAOJ-UHFFFAOYSA-N
XLogP3.55
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
(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
(1R)-1-(2-fluorophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 94809269
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 31260275
N-[3-(3-fluorophenyl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295888
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565
[4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]methanesulfonamide
CID 16581976
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640
N',N'-diethyl-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35870058
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504301
4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 103775109

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 39352377) is N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1cccc(Cl)c1CNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is SZOKRQRVAUHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N5/c14-8-2-1-3-9(15)7(8)6-19-10-4-5-11-20-21-12(13(16,17)18)23(11)22-10/h1-5H,6H2,(H,19,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 345.69 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 39352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).