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

C11H12ClFN4O2S — CID 64511327

IUPAC4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C11H12ClFN4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(12)5-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyPZPHBUNEFHUJDL-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.73
Rot. Bonds4

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

4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64511327) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64511327
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C11H12ClFN4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(12)5-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyPZPHBUNEFHUJDL-UHFFFAOYSA-N
XLogP1.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzenesulfonamide
CID 57699087
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729159
4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729162
4-chloro-N-[(1R)-1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729163
4-chloro-N-hydroxy-N-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 1475294
4-Chloro-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzenesulfonamide
CID 6499828
4-chloro-N-[1-(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)butyl]benzenesulfonamide
CID 59438740
4-chloro-N-[1-(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)but-3-en-1-yl]benzenesulfonamide
CID 59438807
4-chloro-N-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 1476077
1-(4-chlorophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 72021587
7-(4-chlorophenyl)sulfonyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 72103427
4-chloro-N-[(1S)-1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64511327) is 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(Cl)cc2F)n[nH]1.
What is the InChIKey of 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is PZPHBUNEFHUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(12)5-9(10)13/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64511327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).