8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione

C16H15N7O2 — CID 67959534

IUPAC8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-n3cc(Cc4ccccc4)nn3)nc2n(C)c1=O
InChIInChI=1S/C16H15N7O2/c1-21-13-12(14(24)22(2)16(21)25)17-15(18-13)23-9-11(19-20-23)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyUYOKHOZLIYRPST-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.13
Rot. Bonds3

About 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 67959534) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID67959534
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-n3cc(Cc4ccccc4)nn3)nc2n(C)c1=O
InChIInChI=1S/C16H15N7O2/c1-21-13-12(14(24)22(2)16(21)25)17-15(18-13)23-9-11(19-20-23)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyUYOKHOZLIYRPST-UHFFFAOYSA-N
XLogP0.13
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 67959534) is 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-n3cc(Cc4ccccc4)nn3)nc2n(C)c1=O.
What is the InChIKey of 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is UYOKHOZLIYRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-21-13-12(14(24)22(2)16(21)25)17-15(18-13)23-9-11(19-20-23)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 337.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 67959534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).