4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

C17H16ClFN4O2S — CID 59531907

IUPAC4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2nc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C17H16ClFN4O2S/c1-11-3-2-4-12(7-11)8-17-21-16(10-18)22-23(17)15-6-5-13(9-14(15)19)26(20,24)25/h2-7,9H,8,10H2,1H3,(H2,20,24,25)
InChIKeyAWQQGWAJUAQUNC-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.69
Rot. Bonds5

About 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 59531907) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID59531907
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCc1cccc(Cc2nc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C17H16ClFN4O2S/c1-11-3-2-4-12(7-11)8-17-21-16(10-18)22-23(17)15-6-5-13(9-14(15)19)26(20,24)25/h2-7,9H,8,10H2,1H3,(H2,20,24,25)
InChIKeyAWQQGWAJUAQUNC-UHFFFAOYSA-N
XLogP2.69
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (CID 59531907) is 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is Cc1cccc(Cc2nc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is AWQQGWAJUAQUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c1-11-3-2-4-12(7-11)8-17-21-16(10-18)22-23(17)15-6-5-13(9-14(15)19)26(20,24)25/h2-7,9H,8,10H2,1H3,(H2,20,24,25).
What are the key properties of 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 394.86 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59531907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).