N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide

C15H14ClN5O — CID 52903854

IUPACN-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(Cl)nn23)cc1
InChIInChI=1S/C15H14ClN5O/c1-10-2-4-11(5-3-10)15(22)17-9-8-14-19-18-13-7-6-12(16)20-21(13)14/h2-7H,8-9H2,1H3,(H,17,22)
InChIKeyBABJGNVCLYNLGC-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.06
Rot. Bonds4

About N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide

N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide (PubChem CID 52903854) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
PubChem CID52903854
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC NameN-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(Cl)nn23)cc1
InChIInChI=1S/C15H14ClN5O/c1-10-2-4-11(5-3-10)15(22)17-9-8-14-19-18-13-7-6-12(16)20-21(13)14/h2-7H,8-9H2,1H3,(H,17,22)
InChIKeyBABJGNVCLYNLGC-UHFFFAOYSA-N
XLogP2.06
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562908
methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7207627
ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 18562925
N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562881
4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 12006042
4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819641
N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646
N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957698
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957686

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide (CID 52903854) is N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(Cl)nn23)cc1.
What is the InChIKey of N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide?
The InChIKey is BABJGNVCLYNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c1-10-2-4-11(5-3-10)15(22)17-9-8-14-19-18-13-7-6-12(16)20-21(13)14/h2-7H,8-9H2,1H3,(H,17,22).
What are the key properties of N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide?
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide has a molecular weight of 315.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 52903854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).