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

C15H17N5O2S — CID 110401076

IUPACN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide
SMILESCc1nnc2sc(CNC(=O)CCCOc3ccccc3)nn12
InChIInChI=1S/C15H17N5O2S/c1-11-17-18-15-20(11)19-14(23-15)10-16-13(21)8-5-9-22-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,16,21)
InChIKeyZOCSTRPADOASEE-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.97
Rot. Bonds7

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

N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide (PubChem CID 110401076) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide
PubChem CID110401076
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide
SMILESCc1nnc2sc(CNC(=O)CCCOc3ccccc3)nn12
InChIInChI=1S/C15H17N5O2S/c1-11-17-18-15-20(11)19-14(23-15)10-16-13(21)8-5-9-22-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,16,21)
InChIKeyZOCSTRPADOASEE-UHFFFAOYSA-N
XLogP1.97
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-4-phenoxybutanamide?
The IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide (CID 110401076) is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide is Cc1nnc2sc(CNC(=O)CCCOc3ccccc3)nn12.
What is the InChIKey of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide?
The InChIKey is ZOCSTRPADOASEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-11-17-18-15-20(11)19-14(23-15)10-16-13(21)8-5-9-22-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,16,21).
What are the key properties of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide?
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-4-phenoxybutanamide has a molecular weight of 331.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-phenoxybutanamide is sourced from PubChem (CID 110401076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).