N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide

C19H12ClF2N5O — CID 91893450

IUPACN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc(F)c(F)c1
InChIInChI=1S/C19H12ClF2N5O/c20-13-4-1-11(2-5-13)16-7-8-17-24-25-18(27(17)26-16)10-23-19(28)12-3-6-14(21)15(22)9-12/h1-9H,10H2,(H,23,28)
InChIKeyGUPBIADPAOIWFF-UHFFFAOYSA-N
MW399.79 g/mol
LogP3.65
Rot. Bonds4

About N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide

N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide (PubChem CID 91893450) has the molecular formula C19H12ClF2N5O and a molecular weight of 399.79 g/mol. Its IUPAC name is N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide
PubChem CID91893450
Molecular FormulaC19H12ClF2N5O
Molecular Weight399.79 g/mol
Exact Mass399.07
IUPAC NameN-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc(F)c(F)c1
InChIInChI=1S/C19H12ClF2N5O/c20-13-4-1-11(2-5-13)16-7-8-17-24-25-18(27(17)26-16)10-23-19(28)12-3-6-14(21)15(22)9-12/h1-9H,10H2,(H,23,28)
InChIKeyGUPBIADPAOIWFF-UHFFFAOYSA-N
XLogP3.65
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 91893436
3-bromo-N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893453
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91893445
2-(3-chlorophenyl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]acetamide
CID 91893423
4-cyano-N-[[6-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91909389
5-methyl-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]thiophene-2-carboxamide
CID 91893488
2-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893525
N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1H-indole-2-carboxamide
CID 91893399
N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 91632186
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenoxyacetamide
CID 91893499
3,4-difluoro-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl)benzamide
CID 110401733

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide (CID 91893450) is N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide is O=C(NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12)c1ccc(F)c(F)c1.
What is the InChIKey of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is GUPBIADPAOIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O/c20-13-4-1-11(2-5-13)16-7-8-17-24-25-18(27(17)26-16)10-23-19(28)12-3-6-14(21)15(22)9-12/h1-9H,10H2,(H,23,28).
What are the key properties of N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide?
N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 399.79 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 91893450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).