N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

C16H13F3N4O3S2 — CID 24662824

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S2/c1-23-10-20-21-15(23)27-14-8-3-2-7-13(14)22-28(24,25)12-6-4-5-11(9-12)26-16(17,18)19/h2-10,22H,1H3
InChIKeyXFWBWIJKPQUEPC-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.67
Rot. Bonds6

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 24662824) has the molecular formula C16H13F3N4O3S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID24662824
Molecular FormulaC16H13F3N4O3S2
Molecular Weight430.43 g/mol
Exact Mass430.04
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S2/c1-23-10-20-21-15(23)27-14-8-3-2-7-13(14)22-28(24,25)12-6-4-5-11(9-12)26-16(17,18)19/h2-10,22H,1H3
InChIKeyXFWBWIJKPQUEPC-UHFFFAOYSA-N
XLogP3.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444518
4-tert-butyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17466064
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 17466595
2,3,4,5,6-pentamethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 18133365
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propylbenzenesulfonamide
CID 17477746
2,3-dichloro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24588492
dimethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24588497
3-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78845439
N-(2,5-dimethylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31669223
N-[2-methyl-3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]acetamide
CID 86922473
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 24662824) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XFWBWIJKPQUEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S2/c1-23-10-20-21-15(23)27-14-8-3-2-7-13(14)22-28(24,25)12-6-4-5-11(9-12)26-16(17,18)19/h2-10,22H,1H3.
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 430.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 24662824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).