(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate

C21H23N7O4 — CID 55502754

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(Cn3cncn3)cc1)n2C
InChIInChI=1S/C21H23N7O4/c1-3-4-9-28-18-17(19(29)25-21(28)31)26(2)16(24-18)11-32-20(30)15-7-5-14(6-8-15)10-27-13-22-12-23-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,25,29,31)
InChIKeyHQJPBCOXAQYGAC-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.22
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 55502754) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID55502754
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(Cn3cncn3)cc1)n2C
InChIInChI=1S/C21H23N7O4/c1-3-4-9-28-18-17(19(29)25-21(28)31)26(2)16(24-18)11-32-20(30)15-7-5-14(6-8-15)10-27-13-22-12-23-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,25,29,31)
InChIKeyHQJPBCOXAQYGAC-UHFFFAOYSA-N
XLogP1.22
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55404150

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 55502754) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(Cn3cncn3)cc1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is HQJPBCOXAQYGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-3-4-9-28-18-17(19(29)25-21(28)31)26(2)16(24-18)11-32-20(30)15-7-5-14(6-8-15)10-27-13-22-12-23-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,25,29,31).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 437.46 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 55502754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).