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

C13H17N5O4S — CID 126812606

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c1-4-17-8-14-16-13(17)7-15-23(21,22)11-5-9(2)10(3)12(6-11)18(19)20/h5-6,8,15H,4,7H2,1-3H3
InChIKeyCZRBGGLNWOTTIS-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.30
Rot. Bonds6

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 126812606) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID126812606
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c1-4-17-8-14-16-13(17)7-15-23(21,22)11-5-9(2)10(3)12(6-11)18(19)20/h5-6,8,15H,4,7H2,1-3H3
InChIKeyCZRBGGLNWOTTIS-UHFFFAOYSA-N
XLogP1.30
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.30
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-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)pyridine-4-sulfonamide
CID 106304083
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
5-chloro-6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 136574867
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47064994

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 126812606) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is CZRBGGLNWOTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-4-17-8-14-16-13(17)7-15-23(21,22)11-5-9(2)10(3)12(6-11)18(19)20/h5-6,8,15H,4,7H2,1-3H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 339.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 126812606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).