3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H13F6N5 — CID 166227720

IUPAC3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1)C(F)(F)F
InChIInChI=1S/C16H13F6N5/c1-14(2,16(20,21)22)9-3-5-10(6-4-9)23-11-7-8-12-24-25-13(15(17,18)19)27(12)26-11/h3-8H,1-2H3,(H,23,26)
InChIKeyMZSRKYQTTMYOQX-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.73
Rot. Bonds3

About 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166227720) has the molecular formula C16H13F6N5 and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166227720
Molecular FormulaC16H13F6N5
Molecular Weight389.30 g/mol
Exact Mass389.11
IUPAC Name3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1)C(F)(F)F
InChIInChI=1S/C16H13F6N5/c1-14(2,16(20,21)22)9-3-5-10(6-4-9)23-11-7-8-12-24-25-13(15(17,18)19)27(12)26-11/h3-8H,1-2H3,(H,23,26)
InChIKeyMZSRKYQTTMYOQX-UHFFFAOYSA-N
XLogP4.73
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide
CID 51074614
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166369975
N',N'-diethyl-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 35870058
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640
N-(2-tert-butylsulfanylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275911
N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
2-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 106950548
N-[(1-methylsulfonylcyclopropyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 146127734
N-cyclopropyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 29131460
5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
CID 107302564

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166227720) is 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MZSRKYQTTMYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N5/c1-14(2,16(20,21)22)9-3-5-10(6-4-9)23-11-7-8-12-24-25-13(15(17,18)19)27(12)26-11/h3-8H,1-2H3,(H,23,26).
What are the key properties of 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 389.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166227720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).