8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

C15H13N7O3 — CID 67959576

IUPAC8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(-c4ccc(O)cc4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H13N7O3/c1-20-13-11(14(24)21(2)15(20)25)16-12(17-13)10-7-22(19-18-10)8-3-5-9(23)6-4-8/h3-7,23H,1-2H3,(H,16,17)
InChIKeyMEIIMBVPFFDKHL-UHFFFAOYSA-N
MW339.32 g/mol
LogP-0.09
Rot. Bonds2

About 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione

8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 67959576) has the molecular formula C15H13N7O3 and a molecular weight of 339.32 g/mol. Its IUPAC name is 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID67959576
Molecular FormulaC15H13N7O3
Molecular Weight339.32 g/mol
Exact Mass339.11
IUPAC Name8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(-c4ccc(O)cc4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H13N7O3/c1-20-13-11(14(24)21(2)15(20)25)16-12(17-13)10-7-22(19-18-10)8-3-5-9(23)6-4-8/h3-7,23H,1-2H3,(H,16,17)
InChIKeyMEIIMBVPFFDKHL-UHFFFAOYSA-N
XLogP-0.09
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 67959576) is 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cn(-c4ccc(O)cc4)nn3)nc2n(C)c1=O.
What is the InChIKey of 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is MEIIMBVPFFDKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3/c1-20-13-11(14(24)21(2)15(20)25)16-12(17-13)10-7-22(19-18-10)8-3-5-9(23)6-4-8/h3-7,23H,1-2H3,(H,16,17).
What are the key properties of 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 339.32 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 67959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).