N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C16H16ClN5O2 — CID 162671011

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESCc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIInChI=1S/C16H16ClN5O2/c1-10-3-8-14-20-21(16(24)22(14)19-10)9-15(23)18-11(2)12-4-6-13(17)7-5-12/h3-8,11H,9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyKAQUKHDGAARCSA-NSHDSACASA-N
MW345.79 g/mol
LogP1.73
Rot. Bonds4

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 162671011) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID162671011
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESCc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIInChI=1S/C16H16ClN5O2/c1-10-3-8-14-20-21(16(24)22(14)19-10)9-15(23)18-11(2)12-4-6-13(17)7-5-12/h3-8,11H,9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyKAQUKHDGAARCSA-NSHDSACASA-N
XLogP1.73
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 162671011) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is KAQUKHDGAARCSA-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-10-3-8-14-20-21(16(24)22(14)19-10)9-15(23)18-11(2)12-4-6-13(17)7-5-12/h3-8,11H,9H2,1-2H3,(H,18,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 345.79 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 162671011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).