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

C14H15N5O2S — CID 59338918

IUPACN-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide
SMILESCOc1ccc(Cc2nnc3sc(CNC(C)=O)nn23)cc1
InChIInChI=1S/C14H15N5O2S/c1-9(20)15-8-13-18-19-12(16-17-14(19)22-13)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,15,20)
InChIKeyDCXOHSQHLDRZJQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.42
Rot. Bonds5

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

N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide (PubChem CID 59338918) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide
PubChem CID59338918
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC NameN-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide
SMILESCOc1ccc(Cc2nnc3sc(CNC(C)=O)nn23)cc1
InChIInChI=1S/C14H15N5O2S/c1-9(20)15-8-13-18-19-12(16-17-14(19)22-13)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,15,20)
InChIKeyDCXOHSQHLDRZJQ-UHFFFAOYSA-N
XLogP1.42
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide?
The IUPAC name of N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide (CID 59338918) is N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide is COc1ccc(Cc2nnc3sc(CNC(C)=O)nn23)cc1.
What is the InChIKey of N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide?
The InChIKey is DCXOHSQHLDRZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-9(20)15-8-13-18-19-12(16-17-14(19)22-13)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,15,20).
What are the key properties of N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide?
N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]acetamide is sourced from PubChem (CID 59338918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).