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

C12H10N4O4S — CID 82554745

IUPAC3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid
SMILESO=C(O)CCc1nn2c(=O)c(Cc3ccco3)nnc2s1
InChIInChI=1S/C12H10N4O4S/c17-10(18)4-3-9-15-16-11(19)8(13-14-12(16)21-9)6-7-2-1-5-20-7/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyYRCZRNPAJZJWHC-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.75
Rot. Bonds5

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

3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid (PubChem CID 82554745) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid
PubChem CID82554745
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid
SMILESO=C(O)CCc1nn2c(=O)c(Cc3ccco3)nnc2s1
InChIInChI=1S/C12H10N4O4S/c17-10(18)4-3-9-15-16-11(19)8(13-14-12(16)21-9)6-7-2-1-5-20-7/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyYRCZRNPAJZJWHC-UHFFFAOYSA-N
XLogP0.75
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-7-[(4-bromoanilino)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 102317693
3-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanoic acid
CID 114352633
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110408494
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]furan-2-carboxamide
CID 110401210
5-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanoic acid
CID 114352683
7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554538
2-(furan-2-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83969596
6-(furan-2-ylmethyl)-3-methyl-4H-1,2,4-triazin-5-one
CID 165345963
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-(furan-2-ylmethoxy)propanoic acid
CID 24710839
3-[3-(furan-2-ylmethyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 117011105
N-[[3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]aniline
CID 4898446

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid?
The IUPAC name of 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid (CID 82554745) is 3-[3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid is O=C(O)CCc1nn2c(=O)c(Cc3ccco3)nnc2s1.
What is the InChIKey of 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid?
The InChIKey is YRCZRNPAJZJWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c17-10(18)4-3-9-15-16-11(19)8(13-14-12(16)21-9)6-7-2-1-5-20-7/h1-2,5H,3-4,6H2,(H,17,18).
What are the key properties of 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid?
3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid has a molecular weight of 306.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]propanoic acid is sourced from PubChem (CID 82554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).