6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C16H17N3O2 — CID 101107139

IUPAC6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(C)(C)c1ccn2c(=O)n(-c3ccccc3)c(=O)n2c1
InChIInChI=1S/C16H17N3O2/c1-16(2,3)12-9-10-17-14(20)19(15(21)18(17)11-12)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyXVPVWWCBRXQSSH-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.85
Rot. Bonds1

About 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 101107139) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID101107139
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(C)(C)c1ccn2c(=O)n(-c3ccccc3)c(=O)n2c1
InChIInChI=1S/C16H17N3O2/c1-16(2,3)12-9-10-17-14(20)19(15(21)18(17)11-12)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyXVPVWWCBRXQSSH-UHFFFAOYSA-N
XLogP1.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-1-phenylpyrrole
CID 154132492
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
3,6-ditert-butyl-10-phenylacridin-9-one
CID 139036050
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
4-tert-butyl-3-phenyl-1H-imidazol-2-one
CID 81446616
1,3-diphenylbenzimidazol-2-one
CID 22323486
1-benzyl-3-tert-butylpyrrole
CID 15809073
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 94037430
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
2-tert-butyl-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 21417190

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 101107139) is 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is CC(C)(C)c1ccn2c(=O)n(-c3ccccc3)c(=O)n2c1.
What is the InChIKey of 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is XVPVWWCBRXQSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,3)12-9-10-17-14(20)19(15(21)18(17)11-12)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-phenyl-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 101107139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).