N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine

C12H17N5O2S2 — CID 114355897

IUPACN-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nn3c(C4CCC4)nnc3s2)C1
InChIInChI=1S/C12H17N5O2S2/c18-21(19)5-4-9(7-21)13-6-10-16-17-11(8-2-1-3-8)14-15-12(17)20-10/h8-9,13H,1-7H2
InChIKeyDOAITJCEMMXYCE-UHFFFAOYSA-N
MW327.44 g/mol
LogP0.73
Rot. Bonds4

About N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 114355897) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID114355897
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC NameN-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nn3c(C4CCC4)nnc3s2)C1
InChIInChI=1S/C12H17N5O2S2/c18-21(19)5-4-9(7-21)13-6-10-16-17-11(8-2-1-3-8)14-15-12(17)20-10/h8-9,13H,1-7H2
InChIKeyDOAITJCEMMXYCE-UHFFFAOYSA-N
XLogP0.73
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine (CID 114355897) is N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nn3c(C4CCC4)nnc3s2)C1.
What is the InChIKey of N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is DOAITJCEMMXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c18-21(19)5-4-9(7-21)13-6-10-16-17-11(8-2-1-3-8)14-15-12(17)20-10/h8-9,13H,1-7H2.
What are the key properties of N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 327.44 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 114355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).