1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile

C17H12F3N5 — CID 134555680

IUPAC1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CCC1
InChIInChI=1S/C17H12F3N5/c18-17(19,20)15-23-22-14-7-6-13(24-25(14)15)11-2-4-12(5-3-11)16(10-21)8-1-9-16/h2-7H,1,8-9H2
InChIKeyBTEHKSSPFMLYDL-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.76
Rot. Bonds2

About 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile

1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 134555680) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID134555680
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CCC1
InChIInChI=1S/C17H12F3N5/c18-17(19,20)15-23-22-14-7-6-13(24-25(14)15)11-2-4-12(5-3-11)16(10-21)8-1-9-16/h2-7H,1,8-9H2
InChIKeyBTEHKSSPFMLYDL-UHFFFAOYSA-N
XLogP3.76
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 142362351
[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543887
6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157123963
N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 107268757
6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 87178764
4-(trifluoromethoxy)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 134555520
2-(2-phenylphenyl)-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetonitrile
CID 89479823
3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106214849
[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclobutyl]methanol
CID 103792112
N-(1-ethylcyclobutyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104938275
[2-(trifluoromethoxy)-5-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]methanol
CID 134543622
1-[4-[3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 134559853

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile (CID 134555680) is 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile is N#CC1(c2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cc2)CCC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is BTEHKSSPFMLYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c18-17(19,20)15-23-22-14-7-6-13(24-25(14)15)11-2-4-12(5-3-11)16(10-21)8-1-9-16/h2-7H,1,8-9H2.
What are the key properties of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile?
1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 134555680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).