2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide

C19H13ClFN5O — CID 91893379

IUPAC2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide
SMILESO=C(NCc1nnc2ccc(-c3ccccc3)nn12)c1cc(F)ccc1Cl
InChIInChI=1S/C19H13ClFN5O/c20-15-7-6-13(21)10-14(15)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,27)
InChIKeyJXSQFOMYECDLPY-UHFFFAOYSA-N
MW381.80 g/mol
LogP3.51
Rot. Bonds4

About 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide

2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide (PubChem CID 91893379) has the molecular formula C19H13ClFN5O and a molecular weight of 381.80 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide
PubChem CID91893379
Molecular FormulaC19H13ClFN5O
Molecular Weight381.80 g/mol
Exact Mass381.08
IUPAC Name2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide
SMILESO=C(NCc1nnc2ccc(-c3ccccc3)nn12)c1cc(F)ccc1Cl
InChIInChI=1S/C19H13ClFN5O/c20-15-7-6-13(21)10-14(15)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,27)
InChIKeyJXSQFOMYECDLPY-UHFFFAOYSA-N
XLogP3.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide (CID 91893379) is 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide is O=C(NCc1nnc2ccc(-c3ccccc3)nn12)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide?
The InChIKey is JXSQFOMYECDLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O/c20-15-7-6-13(21)10-14(15)19(27)22-11-18-24-23-17-9-8-16(25-26(17)18)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,27).
What are the key properties of 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide?
2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide has a molecular weight of 381.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]benzamide is sourced from PubChem (CID 91893379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).