N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide

C14H13Cl2N7O4S — CID 54501575

IUPACN-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide
SMILESCOc1nc(OC)nc(-n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2C)n1
InChIInChI=1S/C14H13Cl2N7O4S/c1-7-17-14(28(24,25)22-10-8(15)5-4-6-9(10)16)21-23(7)11-18-12(26-2)20-13(19-11)27-3/h4-6,22H,1-3H3
InChIKeyYCUJWFZXMUCPKK-UHFFFAOYSA-N
MW446.28 g/mol
LogP1.89
Rot. Bonds6

About N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide

N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide (PubChem CID 54501575) has the molecular formula C14H13Cl2N7O4S and a molecular weight of 446.28 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide
PubChem CID54501575
Molecular FormulaC14H13Cl2N7O4S
Molecular Weight446.28 g/mol
Exact Mass445.01
IUPAC NameN-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide
SMILESCOc1nc(OC)nc(-n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2C)n1
InChIInChI=1S/C14H13Cl2N7O4S/c1-7-17-14(28(24,25)22-10-8(15)5-4-6-9(10)16)21-23(7)11-18-12(26-2)20-13(19-11)27-3/h4-6,22H,1-3H3
InChIKeyYCUJWFZXMUCPKK-UHFFFAOYSA-N
XLogP1.89
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide (CID 54501575) is N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide is COc1nc(OC)nc(-n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2C)n1.
What is the InChIKey of N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide?
The InChIKey is YCUJWFZXMUCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N7O4S/c1-7-17-14(28(24,25)22-10-8(15)5-4-6-9(10)16)21-23(7)11-18-12(26-2)20-13(19-11)27-3/h4-6,22H,1-3H3.
What are the key properties of N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide?
N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide has a molecular weight of 446.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-methyl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 54501575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).