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

C14H15N5O2S — CID 110401075

IUPACN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide
SMILESCc1nnc2sc(CNC(=O)CCOc3ccccc3)nn12
InChIInChI=1S/C14H15N5O2S/c1-10-16-17-14-19(10)18-13(22-14)9-15-12(20)7-8-21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20)
InChIKeyQFMIXNVPFORPOH-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.58
Rot. Bonds6

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

N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide (PubChem CID 110401075) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide
PubChem CID110401075
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC NameN-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide
SMILESCc1nnc2sc(CNC(=O)CCOc3ccccc3)nn12
InChIInChI=1S/C14H15N5O2S/c1-10-16-17-14-19(10)18-13(22-14)9-15-12(20)7-8-21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20)
InChIKeyQFMIXNVPFORPOH-UHFFFAOYSA-N
XLogP1.58
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3-phenoxypropanamide?
The IUPAC name of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide (CID 110401075) is N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide?
The canonical SMILES for N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide is Cc1nnc2sc(CNC(=O)CCOc3ccccc3)nn12.
What is the InChIKey of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide?
The InChIKey is QFMIXNVPFORPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-10-16-17-14-19(10)18-13(22-14)9-15-12(20)7-8-21-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,20).
What are the key properties of N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide?
N-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-phenoxypropanamide has a molecular weight of 317.37 g/mol, XLogP of 1.58, 6 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]-3-phenoxypropanamide is sourced from PubChem (CID 110401075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).