2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C12H13N3O2 — CID 714410

IUPAC2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CCCC2
InChIInChI=1S/C12H13N3O2/c16-11-13-8-4-5-9-14(13)12(17)15(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyNHLQFWKTUBSVRS-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.59
Rot. Bonds1

About 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 714410) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID714410
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CCCC2
InChIInChI=1S/C12H13N3O2/c16-11-13-8-4-5-9-14(13)12(17)15(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyNHLQFWKTUBSVRS-UHFFFAOYSA-N
XLogP0.59
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 714410) is 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is O=c1n(-c2ccccc2)c(=O)n2n1CCCC2.
What is the InChIKey of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is NHLQFWKTUBSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-11-13-8-4-5-9-14(13)12(17)15(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 231.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 714410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).