4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid

C10H6N8O2 — CID 136991863

IUPAC4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1nnc2c3[nH]cnc3ncn12
InChIInChI=1S/C10H6N8O2/c19-10(20)5-4(11-1-12-5)8-16-17-9-6-7(14-2-13-6)15-3-18(8)9/h1-3H,(H,11,12)(H,13,14)(H,19,20)
InChIKeyFIQDUPOSKGFYLF-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.09
Rot. Bonds2

About 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid

4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 136991863) has the molecular formula C10H6N8O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid
PubChem CID136991863
Molecular FormulaC10H6N8O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1nnc2c3[nH]cnc3ncn12
InChIInChI=1S/C10H6N8O2/c19-10(20)5-4(11-1-12-5)8-16-17-9-6-7(14-2-13-6)15-3-18(8)9/h1-3H,(H,11,12)(H,13,14)(H,19,20)
InChIKeyFIQDUPOSKGFYLF-UHFFFAOYSA-N
XLogP0.09
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-2-pyridinyl]methanamine
CID 136966172
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991836
1-(1H-imidazo[2,1-f]purin-7-yl)propan-2-one
CID 166485173
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991848
3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline
CID 136829864
N-methyl-2-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)propan-2-amine
CID 135991280
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1H-imidazole-5-carboxylic acid
CID 136991870
4-(4-methyl-1H-benzimidazol-2-yl)-1H-imidazole-5-carboxylic acid
CID 136991636
[1-(9H-[1,2,4]triazolo[3,4-f]purin-3-ylmethyl)triazol-4-yl]methanamine
CID 137001448
3-(2-methylpiperidin-4-yl)-9H-[1,2,4]triazolo[3,4-f]purine
CID 136672030
4-(4-phenylphenyl)-1H-imidazole-5-carboxylic acid
CID 82303667
4-(5-amino-1-methyl-1,2,4-triazol-3-yl)-1H-imidazole-5-carboxylic acid
CID 136991871

Frequently Asked Questions

What is the IUPAC name of 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid (CID 136991863) is 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1-c1nnc2c3[nH]cnc3ncn12.
What is the InChIKey of 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is FIQDUPOSKGFYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N8O2/c19-10(20)5-4(11-1-12-5)8-16-17-9-6-7(14-2-13-6)15-3-18(8)9/h1-3H,(H,11,12)(H,13,14)(H,19,20).
What are the key properties of 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid?
4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 136991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).