7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C19H20F3N5O — CID 133473979

IUPAC7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NC2CCOC(c3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C19H20F3N5O/c1-11-12(2)17-24-25-18(19(20,21)22)27(17)26-16(11)23-14-8-9-28-15(10-14)13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,23,26)
InChIKeyWKLMTUHQRZXVQC-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.09
Rot. Bonds3

About 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133473979) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133473979
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NC2CCOC(c3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C19H20F3N5O/c1-11-12(2)17-24-25-18(19(20,21)22)27(17)26-16(11)23-14-8-9-28-15(10-14)13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,23,26)
InChIKeyWKLMTUHQRZXVQC-UHFFFAOYSA-N
XLogP4.09
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133473979) is 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1c(NC2CCOC(c3ccccc3)C2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is WKLMTUHQRZXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-11-12(2)17-24-25-18(19(20,21)22)27(17)26-16(11)23-14-8-9-28-15(10-14)13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,23,26).
What are the key properties of 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 391.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-N-(2-phenyloxan-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133473979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).