7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

C17H16ClN7O2S — CID 648665

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3
InChIKeyDSRBZQSBSYMYMG-UHFFFAOYSA-N
MW417.88 g/mol
LogP1.42
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (PubChem CID 648665) has the molecular formula C17H16ClN7O2S and a molecular weight of 417.88 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
PubChem CID648665
Molecular FormulaC17H16ClN7O2S
Molecular Weight417.88 g/mol
Exact Mass417.08
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
SMILESCn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3
InChIKeyDSRBZQSBSYMYMG-UHFFFAOYSA-N
XLogP1.42
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (CID 648665) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
The InChIKey is DSRBZQSBSYMYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-6-4-5-7-11(10)18/h4-7,9H,8H2,1-3H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione has a molecular weight of 417.88 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 648665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).