N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H15ClF3N5O — CID 133272731

IUPACN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Cl)ccc1OCCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C16H15ClF3N5O/c1-10-9-11(17)3-4-12(10)26-8-2-7-21-13-5-6-14-22-23-15(16(18,19)20)25(14)24-13/h3-6,9H,2,7-8H2,1H3,(H,21,24)
InChIKeyMEVNUDDKZOONQU-UHFFFAOYSA-N
MW385.78 g/mol
LogP3.99
Rot. Bonds6

About N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133272731) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133272731
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1cc(Cl)ccc1OCCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C16H15ClF3N5O/c1-10-9-11(17)3-4-12(10)26-8-2-7-21-13-5-6-14-22-23-15(16(18,19)20)25(14)24-13/h3-6,9H,2,7-8H2,1H3,(H,21,24)
InChIKeyMEVNUDDKZOONQU-UHFFFAOYSA-N
XLogP3.99
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133272731) is N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1cc(Cl)ccc1OCCCNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is MEVNUDDKZOONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c1-10-9-11(17)3-4-12(10)26-8-2-7-21-13-5-6-14-22-23-15(16(18,19)20)25(14)24-13/h3-6,9H,2,7-8H2,1H3,(H,21,24).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 385.78 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133272731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).