N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide

C13H19N5O2S2 — CID 975455

IUPACN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2N)cc1
InChIInChI=1S/C13H19N5O2S2/c1-10-4-6-11(7-5-10)22(19,20)17-13(2,3)8-21-12-16-15-9-18(12)14/h4-7,9,17H,8,14H2,1-3H3
InChIKeyNRGZIPICHYPPOR-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.15
Rot. Bonds6

About N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide

N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 975455) has the molecular formula C13H19N5O2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID975455
Molecular FormulaC13H19N5O2S2
Molecular Weight341.46 g/mol
Exact Mass341.10
IUPAC NameN-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2N)cc1
InChIInChI=1S/C13H19N5O2S2/c1-10-4-6-11(7-5-10)22(19,20)17-13(2,3)8-21-12-16-15-9-18(12)14/h4-7,9,17H,8,14H2,1-3H3
InChIKeyNRGZIPICHYPPOR-UHFFFAOYSA-N
XLogP1.15
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 1599323
4-Methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 561405
4-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethyl}benzenesulfonamide
CID 660995
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 5204350
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,1-dimethylethyl}-4-chlorobenzenesulfonamide
CID 1086088
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]cyclohexyl}benzenesulfonamide
CID 2948310
N-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 555113
N-[1,1-Dimethyl-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-4-methyl-benzenesulfonamide
CID 2198168
N,N-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole-1-sulfonamide
CID 22401448
4-methyl-N-(1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 744331
4h-1,2,4-Triazol-4-ylcarbamothioic 4-methylbenzene-sulfonic thioanhydride
CID 133064246
N-(2-methyl-1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)propan-2-yl)benzenesulfonamide
CID 2146792

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide (CID 975455) is N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2N)cc1.
What is the InChIKey of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NRGZIPICHYPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S2/c1-10-4-6-11(7-5-10)22(19,20)17-13(2,3)8-21-12-16-15-9-18(12)14/h4-7,9,17H,8,14H2,1-3H3.
What are the key properties of N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 341.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 975455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).