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

C16H13F3N4O2S2 — CID 16579691

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13F3N4O2S2/c1-23-10-20-21-15(23)26-13-7-5-12(6-8-13)22-27(24,25)14-4-2-3-11(9-14)16(17,18)19/h2-10,22H,1H3
InChIKeyVUWBINFYMGLNEG-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.79
Rot. Bonds5

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

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 16579691) has the molecular formula C16H13F3N4O2S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID16579691
Molecular FormulaC16H13F3N4O2S2
Molecular Weight414.43 g/mol
Exact Mass414.04
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13F3N4O2S2/c1-23-10-20-21-15(23)26-13-7-5-12(6-8-13)22-27(24,25)14-4-2-3-11(9-14)16(17,18)19/h2-10,22H,1H3
InChIKeyVUWBINFYMGLNEG-UHFFFAOYSA-N
XLogP3.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 16579691) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VUWBINFYMGLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S2/c1-23-10-20-21-15(23)26-13-7-5-12(6-8-13)22-27(24,25)14-4-2-3-11(9-14)16(17,18)19/h2-10,22H,1H3.
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 414.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).