3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole

C12H18N6OS — CID 138019490

IUPAC3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole
SMILESCOC(C)(C)c1nsc(N2CC(c3n[nH]c(C)n3)C2)n1
InChIInChI=1S/C12H18N6OS/c1-7-13-9(16-15-7)8-5-18(6-8)11-14-10(17-20-11)12(2,3)19-4/h8H,5-6H2,1-4H3,(H,13,15,16)
InChIKeySRUOADKKAPLTJE-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.45
Rot. Bonds4

About 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole

3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole (PubChem CID 138019490) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole
PubChem CID138019490
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole
SMILESCOC(C)(C)c1nsc(N2CC(c3n[nH]c(C)n3)C2)n1
InChIInChI=1S/C12H18N6OS/c1-7-13-9(16-15-7)8-5-18(6-8)11-14-10(17-20-11)12(2,3)19-4/h8H,5-6H2,1-4H3,(H,13,15,16)
InChIKeySRUOADKKAPLTJE-UHFFFAOYSA-N
XLogP1.45
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole (CID 138019490) is 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole is COC(C)(C)c1nsc(N2CC(c3n[nH]c(C)n3)C2)n1.
What is the InChIKey of 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is SRUOADKKAPLTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-7-13-9(16-15-7)8-5-18(6-8)11-14-10(17-20-11)12(2,3)19-4/h8H,5-6H2,1-4H3,(H,13,15,16).
What are the key properties of 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole?
3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 294.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropan-2-yl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 138019490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).