3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide

C15H17N5O2S — CID 22517882

IUPAC3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide
SMILESCC(C)CC(=O)Nc1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C15H17N5O2S/c1-10(2)8-13(21)16-14-19-20-12(17-18-15(20)23-14)9-22-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19,21)
InChIKeyFFXSCUFSRCGQDG-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide

3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide (PubChem CID 22517882) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide
PubChem CID22517882
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide
SMILESCC(C)CC(=O)Nc1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C15H17N5O2S/c1-10(2)8-13(21)16-14-19-20-12(17-18-15(20)23-14)9-22-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19,21)
InChIKeyFFXSCUFSRCGQDG-UHFFFAOYSA-N
XLogP2.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide?
The IUPAC name of 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide (CID 22517882) is 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide?
The canonical SMILES for 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide is CC(C)CC(=O)Nc1nn2c(COc3ccccc3)nnc2s1.
What is the InChIKey of 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide?
The InChIKey is FFXSCUFSRCGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-10(2)8-13(21)16-14-19-20-12(17-18-15(20)23-14)9-22-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19,21).
What are the key properties of 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide?
3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide has a molecular weight of 331.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butanamide is sourced from PubChem (CID 22517882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).