2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C14H15ClN4O2 — CID 18731707

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2C1
InChIInChI=1S/C14H15ClN4O2/c1-8-4-5-17-13(20)19(14(21)18(17)7-8)12-9(2)6-11(15)10(3)16-12/h6H,1,4-5,7H2,2-3H3
InChIKeyCUDXVDGPEPNSCR-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.43
Rot. Bonds1

About 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 18731707) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID18731707
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2C1
InChIInChI=1S/C14H15ClN4O2/c1-8-4-5-17-13(20)19(14(21)18(17)7-8)12-9(2)6-11(15)10(3)16-12/h6H,1,4-5,7H2,2-3H3
InChIKeyCUDXVDGPEPNSCR-UHFFFAOYSA-N
XLogP1.43
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 18731707) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is C=C1CCn2c(=O)n(-c3nc(C)c(Cl)cc3C)c(=O)n2C1.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is CUDXVDGPEPNSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-8-4-5-17-13(20)19(14(21)18(17)7-8)12-9(2)6-11(15)10(3)16-12/h6H,1,4-5,7H2,2-3H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 306.75 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-6-methylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 18731707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).