N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

C18H18F3N5O2S2 — CID 6489588

IUPACN-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2ccccc2C(F)(F)F)nnc1SCc1cccnc1
InChIInChI=1S/C18H18F3N5O2S2/c1-26-16(24-25-17(26)29-12-13-5-4-9-22-11-13)8-10-23-30(27,28)15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11,23H,8,10,12H2,1H3
InChIKeyVFZWJZQEYZYOIT-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.04
Rot. Bonds8

About N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 6489588) has the molecular formula C18H18F3N5O2S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID6489588
Molecular FormulaC18H18F3N5O2S2
Molecular Weight457.50 g/mol
Exact Mass457.09
IUPAC NameN-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2ccccc2C(F)(F)F)nnc1SCc1cccnc1
InChIInChI=1S/C18H18F3N5O2S2/c1-26-16(24-25-17(26)29-12-13-5-4-9-22-11-13)8-10-23-30(27,28)15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11,23H,8,10,12H2,1H3
InChIKeyVFZWJZQEYZYOIT-UHFFFAOYSA-N
XLogP3.04
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 43811310
N-[[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6489535
N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 45233110
2-hydroxy-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 81241998
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
2,3,4,5,6-pentamethyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3838924
N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 119966447
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71795223
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
CID 133270380
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
CID 6489568
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 6489588) is N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is Cn1c(CCNS(=O)(=O)c2ccccc2C(F)(F)F)nnc1SCc1cccnc1.
What is the InChIKey of N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VFZWJZQEYZYOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S2/c1-26-16(24-25-17(26)29-12-13-5-4-9-22-11-13)8-10-23-30(27,28)15-7-3-2-6-14(15)18(19,20)21/h2-7,9,11,23H,8,10,12H2,1H3.
What are the key properties of N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.50 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 6489588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).