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

C12H15N5O4S — CID 60155733

IUPAC4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCC1=CC=C(C=C1)S(=O)(=O)NCCCN2C=NC(=N2)[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4S/c1-10-3-5-11(6-4-10)22(20,21)14-7-2-8-16-9-13-12(15-16)17(18)19/h3-6,9,14H,2,7-8H2,1H3
InChIKeyAHMXZHIYDRJXEX-UHFFFAOYSA-N
MW325.35 g/mol
LogP0.80
Rot. Bonds6

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

4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 60155733) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
PubChem CID60155733
Molecular FormulaC12H15N5O4S
Molecular Weight325.35 g/mol
Exact Mass325.08
IUPAC Name4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
SMILESCC1=CC=C(C=C1)S(=O)(=O)NCCCN2C=NC(=N2)[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4S/c1-10-3-5-11(6-4-10)22(20,21)14-7-2-8-16-9-13-12(15-16)17(18)19/h3-6,9,14H,2,7-8H2,1H3
InChIKeyAHMXZHIYDRJXEX-UHFFFAOYSA-N
XLogP0.80
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity467

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-N-[2-(3-nitro-[1,2,4]triazol-1-yl)-ethyl]-benzenesulfonamide
CID 672003
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-[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
3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole
CID 716901
1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole
CID 688072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide (CID 60155733) is 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide is CC1=CC=C(C=C1)S(=O)(=O)NCCCN2C=NC(=N2)[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is AHMXZHIYDRJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4S/c1-10-3-5-11(6-4-10)22(20,21)14-7-2-8-16-9-13-12(15-16)17(18)19/h3-6,9,14H,2,7-8H2,1H3.
What are the key properties of 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide?
4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 60155733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).