6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C16H15F3N4O — CID 50905754

IUPAC6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)C)n2n1
InChIInChI=1S/C16H15F3N4O/c1-9(2)15-21-20-14-7-6-13(22-23(14)15)12-5-4-11(8-10(12)3)24-16(17,18)19/h4-9H,1-3H3
InChIKeyPCDGRVCOUVZGQG-UHFFFAOYSA-N
MW336.32 g/mol
LogP4.12
Rot. Bonds3

About 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 50905754) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID50905754
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)C)n2n1
InChIInChI=1S/C16H15F3N4O/c1-9(2)15-21-20-14-7-6-13(22-23(14)15)12-5-4-11(8-10(12)3)24-16(17,18)19/h4-9H,1-3H3
InChIKeyPCDGRVCOUVZGQG-UHFFFAOYSA-N
XLogP4.12
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 50905754) is 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(C)C)n2n1.
What is the InChIKey of 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PCDGRVCOUVZGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-9(2)15-21-20-14-7-6-13(22-23(14)15)12-5-4-11(8-10(12)3)24-16(17,18)19/h4-9H,1-3H3.
What are the key properties of 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 336.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 50905754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).