2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H11Cl3N4O2S — CID 64512691

IUPAC2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl3N4O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)11-8(13)3-7(12)4-9(11)14/h3-4H,5H2,1-2H3,(H,15,16,17)
InChIKeyFWXRYFFBTCORAP-UHFFFAOYSA-N
MW369.66 g/mol
LogP2.89
Rot. Bonds4

About 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64512691) has the molecular formula C11H11Cl3N4O2S and a molecular weight of 369.66 g/mol. Its IUPAC name is 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64512691
Molecular FormulaC11H11Cl3N4O2S
Molecular Weight369.66 g/mol
Exact Mass367.97
IUPAC Name2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl3N4O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)11-8(13)3-7(12)4-9(11)14/h3-4H,5H2,1-2H3,(H,15,16,17)
InChIKeyFWXRYFFBTCORAP-UHFFFAOYSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64512691) is 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is FWXRYFFBTCORAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)11-8(13)3-7(12)4-9(11)14/h3-4H,5H2,1-2H3,(H,15,16,17).
What are the key properties of 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 369.66 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64512691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).