N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

C18H13F3N6S — CID 10453725

IUPACN-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESCSc1cccc(Nc2nnc3cc(-c4ncccc4C(F)(F)F)cnn23)c1
InChIInChI=1S/C18H13F3N6S/c1-28-13-5-2-4-12(9-13)24-17-26-25-15-8-11(10-23-27(15)17)16-14(18(19,20)21)6-3-7-22-16/h2-10H,1H3,(H,24,26)
InChIKeySAKZSIKLDPDVAV-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.67
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine

N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (PubChem CID 10453725) has the molecular formula C18H13F3N6S and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
PubChem CID10453725
Molecular FormulaC18H13F3N6S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC NameN-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
SMILESCSc1cccc(Nc2nnc3cc(-c4ncccc4C(F)(F)F)cnn23)c1
InChIInChI=1S/C18H13F3N6S/c1-28-13-5-2-4-12(9-13)24-17-26-25-15-8-11(10-23-27(15)17)16-14(18(19,20)21)6-3-7-22-16/h2-10H,1H3,(H,24,26)
InChIKeySAKZSIKLDPDVAV-UHFFFAOYSA-N
XLogP4.67
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-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-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The IUPAC name of N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine (CID 10453725) is N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The canonical SMILES for N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is CSc1cccc(Nc2nnc3cc(-c4ncccc4C(F)(F)F)cnn23)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
The InChIKey is SAKZSIKLDPDVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6S/c1-28-13-5-2-4-12(9-13)24-17-26-25-15-8-11(10-23-27(15)17)16-14(18(19,20)21)6-3-7-22-16/h2-10H,1H3,(H,24,26).
What are the key properties of N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine?
N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine has a molecular weight of 402.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-amine is sourced from PubChem (CID 10453725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).