3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H16N4O2S — CID 95556877

IUPAC3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC1CO[C@@H](COCc2nn3c(C4CC4)nnc3s2)C1
InChIInChI=1S/C12H16N4O2S/c1-2-9(18-5-1)6-17-7-10-15-16-11(8-3-4-8)13-14-12(16)19-10/h8-9H,1-7H2/t9-/m1/s1
InChIKeyCRJAYNSJYLRFCP-SECBINFHSA-N
MW280.35 g/mol
LogP1.76
Rot. Bonds5

About 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 95556877) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID95556877
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC1CO[C@@H](COCc2nn3c(C4CC4)nnc3s2)C1
InChIInChI=1S/C12H16N4O2S/c1-2-9(18-5-1)6-17-7-10-15-16-11(8-3-4-8)13-14-12(16)19-10/h8-9H,1-7H2/t9-/m1/s1
InChIKeyCRJAYNSJYLRFCP-SECBINFHSA-N
XLogP1.76
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355979
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopentanamine
CID 114354348
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114353794
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355495
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylmethanamine
CID 114355673
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]morpholine-4-carboxamide
CID 110401413
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
3-(oxolan-2-yl)-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353853
2-chloro-5-(oxolan-2-ylmethoxymethyl)-1,3-thiazole
CID 79764859
5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
CID 114352683
2-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
CID 114353836
2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
CID 114353965

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 95556877) is 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C1CO[C@@H](COCc2nn3c(C4CC4)nnc3s2)C1.
What is the InChIKey of 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CRJAYNSJYLRFCP-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-9(18-5-1)6-17-7-10-15-16-11(8-3-4-8)13-14-12(16)19-10/h8-9H,1-7H2/t9-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 280.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 95556877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).