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

C15H19N7O2 — CID 67969071

IUPAC8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(C4CCCCC4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H19N7O2/c1-20-13-11(14(23)21(2)15(20)24)16-12(17-13)10-8-22(19-18-10)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyLTWOFFAZKUGEEO-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.72
Rot. Bonds2

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

8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 67969071) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID67969071
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cn(C4CCCCC4)nn3)nc2n(C)c1=O
InChIInChI=1S/C15H19N7O2/c1-20-13-11(14(23)21(2)15(20)24)16-12(17-13)10-8-22(19-18-10)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyLTWOFFAZKUGEEO-UHFFFAOYSA-N
XLogP0.72
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 67969071) is 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cn(C4CCCCC4)nn3)nc2n(C)c1=O.
What is the InChIKey of 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is LTWOFFAZKUGEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-20-13-11(14(23)21(2)15(20)24)16-12(17-13)10-8-22(19-18-10)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 329.36 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclohexyltriazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 67969071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).