3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H16FN5S — CID 46259762

IUPAC3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccsc1CCNc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C18H16FN5S/c1-12-9-11-25-15(12)8-10-20-16-6-7-17-21-22-18(24(17)23-16)13-2-4-14(19)5-3-13/h2-7,9,11H,8,10H2,1H3,(H,20,23)
InChIKeyUGRBUIINEMYUDC-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.95
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 46259762) has the molecular formula C18H16FN5S and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID46259762
Molecular FormulaC18H16FN5S
Molecular Weight353.43 g/mol
Exact Mass353.11
IUPAC Name3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccsc1CCNc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C18H16FN5S/c1-12-9-11-25-15(12)8-10-20-16-6-7-17-21-22-18(24(17)23-16)13-2-4-14(19)5-3-13/h2-7,9,11H,8,10H2,1H3,(H,20,23)
InChIKeyUGRBUIINEMYUDC-UHFFFAOYSA-N
XLogP3.95
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 46259762) is 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccsc1CCNc1ccc2nnc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is UGRBUIINEMYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c1-12-9-11-25-15(12)8-10-20-16-6-7-17-21-22-18(24(17)23-16)13-2-4-14(19)5-3-13/h2-7,9,11H,8,10H2,1H3,(H,20,23).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 353.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 46259762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).