4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide

C11H13N5O4S — CID 672003

IUPAC4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H13N5O4S/c1-9-2-4-10(5-3-9)21(19,20)13-6-7-15-8-12-11(14-15)16(17)18/h2-5,8,13H,6-7H2,1H3
InChIKeyQWTPQAZRLVPBBG-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.47
Rot. Bonds6

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

4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 672003) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
PubChem CID672003
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H13N5O4S/c1-9-2-4-10(5-3-9)21(19,20)13-6-7-15-8-12-11(14-15)16(17)18/h2-5,8,13H,6-7H2,1H3
InChIKeyQWTPQAZRLVPBBG-UHFFFAOYSA-N
XLogP0.47
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3130273
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 51031051
N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155727
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155728
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155729
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 60155730
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 60155732
4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 60155733
4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide
CID 118732541
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethyl]-4-methyl-benzenesulfonamide
CID 6499846
3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole
CID 716901

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide (CID 672003) is 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is QWTPQAZRLVPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-9-2-4-10(5-3-9)21(19,20)13-6-7-15-8-12-11(14-15)16(17)18/h2-5,8,13H,6-7H2,1H3.
What are the key properties of 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide?
4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 672003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).