N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide

C8H16N4O3S2 — CID 56827262

IUPACN,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H16N4O3S2/c1-11(2)17(14,15)6-4-5-16-8-10-9-7(13)12(8)3/h4-6H2,1-3H3,(H,9,13)
InChIKeyGBBBVMKONDPKQJ-UHFFFAOYSA-N
MW280.38 g/mol
LogP-0.52
Rot. Bonds6

About N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide

N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide (PubChem CID 56827262) has the molecular formula C8H16N4O3S2 and a molecular weight of 280.38 g/mol. Its IUPAC name is N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide
PubChem CID56827262
Molecular FormulaC8H16N4O3S2
Molecular Weight280.38 g/mol
Exact Mass280.07
IUPAC NameN,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H16N4O3S2/c1-11(2)17(14,15)6-4-5-16-8-10-9-7(13)12(8)3/h4-6H2,1-3H3,(H,9,13)
InChIKeyGBBBVMKONDPKQJ-UHFFFAOYSA-N
XLogP-0.52
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide (CID 56827262) is N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide is CN(C)S(=O)(=O)CCCSc1n[nH]c(=O)n1C.
What is the InChIKey of N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide?
The InChIKey is GBBBVMKONDPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S2/c1-11(2)17(14,15)6-4-5-16-8-10-9-7(13)12(8)3/h4-6H2,1-3H3,(H,9,13).
What are the key properties of N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide?
N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide has a molecular weight of 280.38 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propane-1-sulfonamide is sourced from PubChem (CID 56827262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).