N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

C12H16N4O2S — CID 6499847

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H16N4O2S/c1-10-14-11(2)16(15-10)9-8-13-19(17,18)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyVOMBBSNLNWUHSP-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.87
Rot. Bonds5

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 6499847) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
PubChem CID6499847
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H16N4O2S/c1-10-14-11(2)16(15-10)9-8-13-19(17,18)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyVOMBBSNLNWUHSP-UHFFFAOYSA-N
XLogP0.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (CID 6499847) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is Cc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is VOMBBSNLNWUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-14-11(2)16(15-10)9-8-13-19(17,18)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 6499847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).