(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C9H13N3O2 — CID 91753989

IUPAC(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC[C@H]1C=C[C@H](C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C9H13N3O2/c1-6-4-5-7(2)12-9(14)10(3)8(13)11(6)12/h4-7H,1-3H3/t6-,7-/m0/s1
InChIKeyMJBCSCMWBFGHCJ-BQBZGAKWSA-N
MW195.22 g/mol
LogP0.04
Rot. Bonds

About (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 91753989) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID91753989
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC[C@H]1C=C[C@H](C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C9H13N3O2/c1-6-4-5-7(2)12-9(14)10(3)8(13)11(6)12/h4-7H,1-3H3/t6-,7-/m0/s1
InChIKeyMJBCSCMWBFGHCJ-BQBZGAKWSA-N
XLogP0.04
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5s,8s)-2-methyl-5,8-dihydro-1H-5,8-etheno[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 135034992
5-Ethyl-2-fluoro-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 164571588
CID 174021481
CID 174021481
CID 174021484
CID 174021484
5-Ethyl-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 597152
5,8-Dihydro-2-methyl-1H-(1,2,4)triazolo(1,2-a)pyridazine-1,3(2H)-dione
CID 597370
1-((1S,6S)-cyclohexa-2,4-dien-1-yl-1,2,3,4,5,6-d6)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304613
(S)-1-(cyclohexa-2,4-dien-1-yl)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304623
8-Chloro-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undeca-8,10-diene-3,5-dione
CID 177854008
4-Methyl-1-(4-methylcyclohexa-2,5-dien-1-yl)-1,2,4-triazolidine-3,5-dione
CID 177854139
1-[(1R)-cyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 177854195
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 91753989) is (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is C[C@H]1C=C[C@H](C)n2c(=O)n(C)c(=O)n21.
What is the InChIKey of (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is MJBCSCMWBFGHCJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-4-5-7(2)12-9(14)10(3)8(13)11(6)12/h4-7H,1-3H3/t6-,7-/m0/s1.
What are the key properties of (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
(5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 91753989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).