4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide

C19H22FN7S — CID 6622899

IUPAC4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIInChI=1S/C19H22FN7S/c1-13(2)21-19(28)26-11-9-25(10-12-26)17-8-7-16-22-23-18(27(16)24-17)14-3-5-15(20)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,28)
InChIKeyJPGOQBBFVMNNMQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.34
Rot. Bonds3

About 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide

4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 6622899) has the molecular formula C19H22FN7S and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID6622899
Molecular FormulaC19H22FN7S
Molecular Weight399.50 g/mol
Exact Mass399.16
IUPAC Name4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIInChI=1S/C19H22FN7S/c1-13(2)21-19(28)26-11-9-25(10-12-26)17-8-7-16-22-23-18(27(16)24-17)14-3-5-15(20)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,28)
InChIKeyJPGOQBBFVMNNMQ-UHFFFAOYSA-N
XLogP2.34
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide (CID 6622899) is 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is JPGOQBBFVMNNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7S/c1-13(2)21-19(28)26-11-9-25(10-12-26)17-8-7-16-22-23-18(27(16)24-17)14-3-5-15(20)6-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,28).
What are the key properties of 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide?
4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 399.50 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 6622899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).