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

C13H18N4O2S2 — CID 2146792

IUPACN-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N4O2S2/c1-13(2,9-20-12-15-14-10-17(12)3)16-21(18,19)11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3
InChIKeyGKLOQXVQXPQTGN-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.66
Rot. Bonds6

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

N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (PubChem CID 2146792) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
PubChem CID2146792
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
SMILESCn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N4O2S2/c1-13(2,9-20-12-15-14-10-17(12)3)16-21(18,19)11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3
InChIKeyGKLOQXVQXPQTGN-UHFFFAOYSA-N
XLogP1.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide (CID 2146792) is N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
The InChIKey is GKLOQXVQXPQTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-13(2,9-20-12-15-14-10-17(12)3)16-21(18,19)11-7-5-4-6-8-11/h4-8,10,16H,9H2,1-3H3.
What are the key properties of N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide?
N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2146792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).