7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione

C17H16BrN7O2S — CID 166188530

IUPAC7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCSc2n[nH]c(-c3ccc(Br)cc3)n2)n(C)c1=O
InChIInChI=1S/C17H16BrN7O2S/c1-23-14-12(15(26)24(2)17(23)27)25(9-19-14)7-8-28-16-20-13(21-22-16)10-3-5-11(18)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyVZNUQRVONREVOS-UHFFFAOYSA-N
MW462.33 g/mol
LogP1.77
Rot. Bonds5

About 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 166188530) has the molecular formula C17H16BrN7O2S and a molecular weight of 462.33 g/mol. Its IUPAC name is 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID166188530
Molecular FormulaC17H16BrN7O2S
Molecular Weight462.33 g/mol
Exact Mass461.03
IUPAC Name7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCSc2n[nH]c(-c3ccc(Br)cc3)n2)n(C)c1=O
InChIInChI=1S/C17H16BrN7O2S/c1-23-14-12(15(26)24(2)17(23)27)25(9-19-14)7-8-28-16-20-13(21-22-16)10-3-5-11(18)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyVZNUQRVONREVOS-UHFFFAOYSA-N
XLogP1.77
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione (CID 166188530) is 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCSc2n[nH]c(-c3ccc(Br)cc3)n2)n(C)c1=O.
What is the InChIKey of 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VZNUQRVONREVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7O2S/c1-23-14-12(15(26)24(2)17(23)27)25(9-19-14)7-8-28-16-20-13(21-22-16)10-3-5-11(18)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 462.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 166188530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).