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

C9H13N5OS — CID 110401028

IUPACN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
SMILESCCCC(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C9H13N5OS/c1-3-4-7(15)10-5-8-13-14-6(2)11-12-9(14)16-8/h3-5H2,1-2H3,(H,10,15)
InChIKeyKUIJXVQQWWOEQI-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.91
Rot. Bonds4

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

N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide (PubChem CID 110401028) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
PubChem CID110401028
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
SMILESCCCC(=O)NCc1nn2c(C)nnc2s1
InChIInChI=1S/C9H13N5OS/c1-3-4-7(15)10-5-8-13-14-6(2)11-12-9(14)16-8/h3-5H2,1-2H3,(H,10,15)
InChIKeyKUIJXVQQWWOEQI-UHFFFAOYSA-N
XLogP0.91
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide (CID 110401028) is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide.
What is the SMILES notation for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The canonical SMILES for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide is CCCC(=O)NCc1nn2c(C)nnc2s1.
What is the InChIKey of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The InChIKey is KUIJXVQQWWOEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-3-4-7(15)10-5-8-13-14-6(2)11-12-9(14)16-8/h3-5H2,1-2H3,(H,10,15).
What are the key properties of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide has a molecular weight of 239.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]butanamide is sourced from PubChem (CID 110401028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).