3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid

C14H12N4O3S — CID 82554751

IUPAC3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
SMILESO=C(O)CCc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C14H12N4O3S/c19-12(20)7-6-11-17-18-13(21)10(15-16-14(18)22-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,19,20)
InChIKeyANWWKZAZSMLDNS-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.15
Rot. Bonds5

About 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid

3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid (PubChem CID 82554751) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
PubChem CID82554751
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid
SMILESO=C(O)CCc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C14H12N4O3S/c19-12(20)7-6-11-17-18-13(21)10(15-16-14(18)22-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,19,20)
InChIKeyANWWKZAZSMLDNS-UHFFFAOYSA-N
XLogP1.15
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid
CID 82554745
3-benzyl-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554619
3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 102317693
7-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554831
3-benzyl-7-butylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 46262336
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
2-[(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 45135768
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690
7-amino-3-[(2-aminophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554677
3-benzyl-7-[5-(2,4-dichlorophenyl)furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11102491
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
CID 114352633
7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554897

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid?
The IUPAC name of 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid (CID 82554751) is 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid.
What is the SMILES notation for 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid?
The canonical SMILES for 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid is O=C(O)CCc1nn2c(=O)c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid?
The InChIKey is ANWWKZAZSMLDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-12(20)7-6-11-17-18-13(21)10(15-16-14(18)22-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,19,20).
What are the key properties of 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid?
3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)propanoic acid is sourced from PubChem (CID 82554751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).