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

C13H13N5OS — CID 953590

IUPACN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIInChI=1S/C13H13N5OS/c1-3-11(19)14-10-6-4-5-9(7-10)12-17-18-8(2)15-16-13(18)20-12/h4-7H,3H2,1-2H3,(H,14,19)
InChIKeyORJSMAUYMAXWMB-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.51
Rot. Bonds3

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

N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (PubChem CID 953590) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
PubChem CID953590
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIInChI=1S/C13H13N5OS/c1-3-11(19)14-10-6-4-5-9(7-10)12-17-18-8(2)15-16-13(18)20-12/h4-7H,3H2,1-2H3,(H,14,19)
InChIKeyORJSMAUYMAXWMB-UHFFFAOYSA-N
XLogP2.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (CID 953590) is N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The canonical SMILES for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is CCC(=O)Nc1cccc(-c2nn3c(C)nnc3s2)c1.
What is the InChIKey of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The InChIKey is ORJSMAUYMAXWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-3-11(19)14-10-6-4-5-9(7-10)12-17-18-8(2)15-16-13(18)20-12/h4-7H,3H2,1-2H3,(H,14,19).
What are the key properties of N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide has a molecular weight of 287.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is sourced from PubChem (CID 953590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).