1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea

C15H15ClN8O5S2 — CID 110192945

IUPAC1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea
SMILESCOc1nc(OC)nc(-n2nc(NC(=O)NS(=O)(=O)c3ccccc3Cl)nc2SC)n1
InChIInChI=1S/C15H15ClN8O5S2/c1-28-13-19-11(20-14(21-13)29-2)24-15(30-3)18-10(22-24)17-12(25)23-31(26,27)9-7-5-4-6-8(9)16/h4-7H,1-3H3,(H2,17,22,23,25)
InChIKeyYEPHYUIQEYELDL-UHFFFAOYSA-N
MW486.92 g/mol
LogP1.36
Rot. Bonds7

About 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea

1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea (PubChem CID 110192945) has the molecular formula C15H15ClN8O5S2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea
PubChem CID110192945
Molecular FormulaC15H15ClN8O5S2
Molecular Weight486.92 g/mol
Exact Mass486.03
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea
SMILESCOc1nc(OC)nc(-n2nc(NC(=O)NS(=O)(=O)c3ccccc3Cl)nc2SC)n1
InChIInChI=1S/C15H15ClN8O5S2/c1-28-13-19-11(20-14(21-13)29-2)24-15(30-3)18-10(22-24)17-12(25)23-31(26,27)9-7-5-4-6-8(9)16/h4-7H,1-3H3,(H2,17,22,23,25)
InChIKeyYEPHYUIQEYELDL-UHFFFAOYSA-N
XLogP1.36
TPSA163.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea (CID 110192945) is 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea is COc1nc(OC)nc(-n2nc(NC(=O)NS(=O)(=O)c3ccccc3Cl)nc2SC)n1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea?
The InChIKey is YEPHYUIQEYELDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN8O5S2/c1-28-13-19-11(20-14(21-13)29-2)24-15(30-3)18-10(22-24)17-12(25)23-31(26,27)9-7-5-4-6-8(9)16/h4-7H,1-3H3,(H2,17,22,23,25).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea?
1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea has a molecular weight of 486.92 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methylsulfanyl-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 110192945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).