(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione

C12H16N6O2S — CID 95525342

IUPAC(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)c1nnc2sc(C[C@H]3C(=O)N(C)C(=O)N3C)nn12
InChIInChI=1S/C12H16N6O2S/c1-6(2)9-13-14-11-18(9)15-8(21-11)5-7-10(19)17(4)12(20)16(7)3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyKDLZZFOPVWOGDH-ZETCQYMHSA-N
MW308.37 g/mol
LogP0.74
Rot. Bonds3

About (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione

(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione (PubChem CID 95525342) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione
PubChem CID95525342
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)c1nnc2sc(C[C@H]3C(=O)N(C)C(=O)N3C)nn12
InChIInChI=1S/C12H16N6O2S/c1-6(2)9-13-14-11-18(9)15-8(21-11)5-7-10(19)17(4)12(20)16(7)3/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyKDLZZFOPVWOGDH-ZETCQYMHSA-N
XLogP0.74
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yl-6-[(1-propylpiperidin-4-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56877718
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114354697
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 82476752
1-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
CID 114354545
4-methyl-3-[2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]pentan-1-amine
CID 114354548
1-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentan-2-amine
CID 114354591
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692
N-(3-methylbutyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386041
cyclopropyl-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 114354745
N-(2-methoxyethyl)-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385984
N-pentyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110386042
1-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
CID 114354571

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione (CID 95525342) is (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione is CC(C)c1nnc2sc(C[C@H]3C(=O)N(C)C(=O)N3C)nn12.
What is the InChIKey of (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is KDLZZFOPVWOGDH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-6(2)9-13-14-11-18(9)15-8(21-11)5-7-10(19)17(4)12(20)16(7)3/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione?
(5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 308.37 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-dimethyl-5-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 95525342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).