1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione

C10H13N3O2 — CID 163304613

IUPAC1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
SMILES[2H]C1=C([2H])[C@H]([2H])[C@]([2H])(n2c(=O)n(C)c(=O)n2C)C([2H])=C1[2H]
InChIInChI=1S/C10H13N3O2/c1-11-9(14)12(2)13(10(11)15)8-6-4-3-5-7-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1/i3D,4D,5D,6D,7D,8D/t7-,8+/m0
InChIKeyKFIAMYDGXNWTNY-ZRASPYELSA-N
MW213.27 g/mol
LogP-0.06
Rot. Bonds1

About 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione

1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione (PubChem CID 163304613) has the molecular formula C10H13N3O2 and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
PubChem CID163304613
Molecular FormulaC10H13N3O2
Molecular Weight213.27 g/mol
Exact Mass213.14
IUPAC Name1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
SMILES[2H]C1=C([2H])[C@H]([2H])[C@]([2H])(n2c(=O)n(C)c(=O)n2C)C([2H])=C1[2H]
InChIInChI=1S/C10H13N3O2/c1-11-9(14)12(2)13(10(11)15)8-6-4-3-5-7-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1/i3D,4D,5D,6D,7D,8D/t7-,8+/m0
InChIKeyKFIAMYDGXNWTNY-ZRASPYELSA-N
XLogP-0.06
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione with MolForge

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Related Compounds

1-[(1S)-cyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304623
4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988
4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 90482740
1-chloro-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 170447600
11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 12678960
(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 125034229
(1R,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 23238489
15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
CID 90482513
(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
CID 98556619
(1S,7R)-4,8-dimethyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 94037303
(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 98557710

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione (CID 163304613) is 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione is [2H]C1=C([2H])[C@H]([2H])[C@]([2H])(n2c(=O)n(C)c(=O)n2C)C([2H])=C1[2H].
What is the InChIKey of 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is KFIAMYDGXNWTNY-ZRASPYELSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-11-9(14)12(2)13(10(11)15)8-6-4-3-5-7-8/h3-6,8H,7H2,1-2H3/t8-/m1/s1/i3D,4D,5D,6D,7D,8D/t7-,8+/m0.
What are the key properties of 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione?
1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 213.27 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-1,2,3,4,5,6-hexadeuteriocyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 163304613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).