N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane

C21H28ClF3N6 — CID 143705931

IUPACN-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane
SMILESCC.Clc1ccccc1.NCC1CCC(Nc2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H17F3N6.C6H5Cl.C2H6/c14-13(15,16)12-20-19-11-6-5-10(21-22(11)12)18-9-3-1-8(7-17)2-4-9;7-6-4-2-1-3-5-6;1-2/h5-6,8-9H,1-4,7,17H2,(H,18,21);1-5H;1-2H3
InChIKeySGWILLXESOIDGZ-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.44
Rot. Bonds3

About N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane

N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane (PubChem CID 143705931) has the molecular formula C21H28ClF3N6 and a molecular weight of 456.94 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane
PubChem CID143705931
Molecular FormulaC21H28ClF3N6
Molecular Weight456.94 g/mol
Exact Mass456.20
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane
SMILESCC.Clc1ccccc1.NCC1CCC(Nc2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H17F3N6.C6H5Cl.C2H6/c14-13(15,16)12-20-19-11-6-5-10(21-22(11)12)18-9-3-1-8(7-17)2-4-9;7-6-4-2-1-3-5-6;1-2/h5-6,8-9H,1-4,7,17H2,(H,18,21);1-5H;1-2H3
InChIKeySGWILLXESOIDGZ-UHFFFAOYSA-N
XLogP5.44
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane (CID 143705931) is N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane is CC.Clc1ccccc1.NCC1CCC(Nc2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane?
The InChIKey is SGWILLXESOIDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6.C6H5Cl.C2H6/c14-13(15,16)12-20-19-11-6-5-10(21-22(11)12)18-9-3-1-8(7-17)2-4-9;7-6-4-2-1-3-5-6;1-2/h5-6,8-9H,1-4,7,17H2,(H,18,21);1-5H;1-2H3.
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane?
N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane has a molecular weight of 456.94 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine;chlorobenzene;ethane is sourced from PubChem (CID 143705931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).