1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid

C12H12N8O3S — CID 17085397

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCc2c(C(=O)O)nnn2-c2nonc2N)n1
InChIInChI=1S/C12H12N8O3S/c1-5-3-6(2)15-12(14-5)24-4-7-8(11(21)22)16-19-20(7)10-9(13)17-23-18-10/h3H,4H2,1-2H3,(H2,13,17)(H,21,22)
InChIKeyWPPRLKZAMJWHLF-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.63
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid (PubChem CID 17085397) has the molecular formula C12H12N8O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid
PubChem CID17085397
Molecular FormulaC12H12N8O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCc2c(C(=O)O)nnn2-c2nonc2N)n1
InChIInChI=1S/C12H12N8O3S/c1-5-3-6(2)15-12(14-5)24-4-7-8(11(21)22)16-19-20(7)10-9(13)17-23-18-10/h3H,4H2,1-2H3,(H2,13,17)(H,21,22)
InChIKeyWPPRLKZAMJWHLF-UHFFFAOYSA-N
XLogP0.63
TPSA158.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid (CID 17085397) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid is Cc1cc(C)nc(SCc2c(C(=O)O)nnn2-c2nonc2N)n1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid?
The InChIKey is WPPRLKZAMJWHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8O3S/c1-5-3-6(2)15-12(14-5)24-4-7-8(11(21)22)16-19-20(7)10-9(13)17-23-18-10/h3H,4H2,1-2H3,(H2,13,17)(H,21,22).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 17085397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).