N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H18F3N5O — CID 133417104

IUPACN-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)Oc1cccc(CN(C)c2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C17H18F3N5O/c1-11(2)26-13-6-4-5-12(9-13)10-24(3)15-8-7-14-21-22-16(17(18,19)20)25(14)23-15/h4-9,11H,10H2,1-3H3
InChIKeyPKUUGBFNWSREOI-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.57
Rot. Bonds5

About N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133417104) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133417104
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC NameN-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)Oc1cccc(CN(C)c2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C17H18F3N5O/c1-11(2)26-13-6-4-5-12(9-13)10-24(3)15-8-7-14-21-22-16(17(18,19)20)25(14)23-15/h4-9,11H,10H2,1-3H3
InChIKeyPKUUGBFNWSREOI-UHFFFAOYSA-N
XLogP3.57
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133417104) is N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)Oc1cccc(CN(C)c2ccc3nnc(C(F)(F)F)n3n2)c1.
What is the InChIKey of N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PKUUGBFNWSREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-11(2)26-13-6-4-5-12(9-13)10-24(3)15-8-7-14-21-22-16(17(18,19)20)25(14)23-15/h4-9,11H,10H2,1-3H3.
What are the key properties of N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 365.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133417104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).