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

C16H15N7O2 — CID 67969076

IUPAC1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione
SMILESCc1ccccc1-c1cn(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nn1
InChIInChI=1S/C16H15N7O2/c1-9-6-4-5-7-10(9)11-8-23(20-19-11)15-17-12-13(18-15)21(2)16(25)22(3)14(12)24/h4-8H,1-3H3,(H,17,18)
InChIKeyCLBQOEWJYOYDBD-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.52
Rot. Bonds2

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

1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione (PubChem CID 67969076) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione
PubChem CID67969076
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione
SMILESCc1ccccc1-c1cn(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nn1
InChIInChI=1S/C16H15N7O2/c1-9-6-4-5-7-10(9)11-8-23(20-19-11)15-17-12-13(18-15)21(2)16(25)22(3)14(12)24/h4-8H,1-3H3,(H,17,18)
InChIKeyCLBQOEWJYOYDBD-UHFFFAOYSA-N
XLogP0.52
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione (CID 67969076) is 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione is Cc1ccccc1-c1cn(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nn1.
What is the InChIKey of 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione?
The InChIKey is CLBQOEWJYOYDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-9-6-4-5-7-10(9)11-8-23(20-19-11)15-17-12-13(18-15)21(2)16(25)22(3)14(12)24/h4-8H,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione has a molecular weight of 337.34 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[4-(2-methylphenyl)triazol-1-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 67969076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).