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

C17H12F3N5O — CID 134555439

IUPAC1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H12F3N5O/c1-26-13-8-10(16(9-21)6-7-16)2-3-11(13)12-4-5-14-22-23-15(17(18,19)20)25(14)24-12/h2-5,8H,6-7H2,1H3
InChIKeyJPJHYZKERJHPFB-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.37
Rot. Bonds3

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

1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 134555439) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID134555439
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCOc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C17H12F3N5O/c1-26-13-8-10(16(9-21)6-7-16)2-3-11(13)12-4-5-14-22-23-15(17(18,19)20)25(14)24-12/h2-5,8H,6-7H2,1H3
InChIKeyJPJHYZKERJHPFB-UHFFFAOYSA-N
XLogP3.37
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile (CID 134555439) is 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is COc1cc(C2(C#N)CC2)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is JPJHYZKERJHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-26-13-8-10(16(9-21)6-7-16)2-3-11(13)12-4-5-14-22-23-15(17(18,19)20)25(14)24-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile?
1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 359.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 134555439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).