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

C12H14F3N5S — CID 107268757

IUPACN-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCSC1(CNc2ccc3nnc(C(F)(F)F)n3n2)CCC1
InChIInChI=1S/C12H14F3N5S/c1-21-11(5-2-6-11)7-16-8-3-4-9-17-18-10(12(13,14)15)20(9)19-8/h3-4H,2,5-7H2,1H3,(H,16,19)
InChIKeyVZJOANXGZNTDMY-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.84
Rot. Bonds4

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

N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 107268757) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID107268757
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC NameN-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCSC1(CNc2ccc3nnc(C(F)(F)F)n3n2)CCC1
InChIInChI=1S/C12H14F3N5S/c1-21-11(5-2-6-11)7-16-8-3-4-9-17-18-10(12(13,14)15)20(9)19-8/h3-4H,2,5-7H2,1H3,(H,16,19)
InChIKeyVZJOANXGZNTDMY-UHFFFAOYSA-N
XLogP2.84
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 107268757) is N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CSC1(CNc2ccc3nnc(C(F)(F)F)n3n2)CCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is VZJOANXGZNTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c1-21-11(5-2-6-11)7-16-8-3-4-9-17-18-10(12(13,14)15)20(9)19-8/h3-4H,2,5-7H2,1H3,(H,16,19).
What are the key properties of N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 317.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 107268757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).