N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide

C15H14Cl2N6O2S — CID 14304455

IUPACN-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide
SMILESCc1cc(C)nc(-n2cnc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)n2)n1
InChIInChI=1S/C15H14Cl2N6O2S/c1-8-4-5-11(16)13(12(8)17)22-26(24,25)15-18-7-23(21-15)14-19-9(2)6-10(3)20-14/h4-7,22H,1-3H3
InChIKeyRYIABEQPYXVBKU-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.09
Rot. Bonds4

About N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide

N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide (PubChem CID 14304455) has the molecular formula C15H14Cl2N6O2S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide
PubChem CID14304455
Molecular FormulaC15H14Cl2N6O2S
Molecular Weight413.29 g/mol
Exact Mass412.03
IUPAC NameN-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide
SMILESCc1cc(C)nc(-n2cnc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)n2)n1
InChIInChI=1S/C15H14Cl2N6O2S/c1-8-4-5-11(16)13(12(8)17)22-26(24,25)15-18-7-23(21-15)14-19-9(2)6-10(3)20-14/h4-7,22H,1-3H3
InChIKeyRYIABEQPYXVBKU-UHFFFAOYSA-N
XLogP3.09
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide (CID 14304455) is N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide is Cc1cc(C)nc(-n2cnc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)n2)n1.
What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is RYIABEQPYXVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O2S/c1-8-4-5-11(16)13(12(8)17)22-26(24,25)15-18-7-23(21-15)14-19-9(2)6-10(3)20-14/h4-7,22H,1-3H3.
What are the key properties of N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide?
N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 413.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 14304455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).