N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C14H10F5N5O — CID 166369975

IUPACN-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Nc2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)F
InChIInChI=1S/C14H10F5N5O/c1-7-6-8(2-3-9(7)25-13(15)16)20-10-4-5-11-21-22-12(14(17,18)19)24(11)23-10/h2-6,13H,1H3,(H,20,23)
InChIKeyREBZNJIHGDSFNF-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.80
Rot. Bonds4

About N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166369975) has the molecular formula C14H10F5N5O and a molecular weight of 359.26 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166369975
Molecular FormulaC14H10F5N5O
Molecular Weight359.26 g/mol
Exact Mass359.08
IUPAC NameN-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Nc2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)F
InChIInChI=1S/C14H10F5N5O/c1-7-6-8(2-3-9(7)25-13(15)16)20-10-4-5-11-21-22-12(14(17,18)19)24(11)23-10/h2-6,13H,1H3,(H,20,23)
InChIKeyREBZNJIHGDSFNF-UHFFFAOYSA-N
XLogP3.80
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166369975) is N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(Nc2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is REBZNJIHGDSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N5O/c1-7-6-8(2-3-9(7)25-13(15)16)20-10-4-5-11-21-22-12(14(17,18)19)24(11)23-10/h2-6,13H,1H3,(H,20,23).
What are the key properties of N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 359.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166369975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).