5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide

C17H11ClFN5OS — CID 91893471

IUPAC5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(F)cc3)nn12)c1ccc(Cl)s1
InChIInChI=1S/C17H11ClFN5OS/c18-14-7-6-13(26-14)17(25)20-9-16-22-21-15-8-5-12(23-24(15)16)10-1-3-11(19)4-2-10/h1-8H,9H2,(H,20,25)
InChIKeyFQXHPPRPYCSCEC-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.58
Rot. Bonds4

About 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 91893471) has the molecular formula C17H11ClFN5OS and a molecular weight of 387.83 g/mol. Its IUPAC name is 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID91893471
Molecular FormulaC17H11ClFN5OS
Molecular Weight387.83 g/mol
Exact Mass387.04
IUPAC Name5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(F)cc3)nn12)c1ccc(Cl)s1
InChIInChI=1S/C17H11ClFN5OS/c18-14-7-6-13(26-14)17(25)20-9-16-22-21-15-8-5-12(23-24(15)16)10-1-3-11(19)4-2-10/h1-8H,9H2,(H,20,25)
InChIKeyFQXHPPRPYCSCEC-UHFFFAOYSA-N
XLogP3.58
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide (CID 91893471) is 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide is O=C(NCc1nnc2ccc(-c3ccc(F)cc3)nn12)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is FQXHPPRPYCSCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5OS/c18-14-7-6-13(26-14)17(25)20-9-16-22-21-15-8-5-12(23-24(15)16)10-1-3-11(19)4-2-10/h1-8H,9H2,(H,20,25).
What are the key properties of 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 387.83 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91893471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).