4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride

C9H10ClN5O4S — CID 163329284

IUPAC4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nn2cnnc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H9N5O4S.ClH/c1-7-2-3-8(4-9(7)14(15)16)19(17,18)12-13-5-10-11-6-13;/h2-6,12H,1H3;1H
InChIKeyUUNRSWQSAQWFEN-UHFFFAOYSA-N
MW319.73 g/mol
LogP0.85
Rot. Bonds4

About 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride

4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride (PubChem CID 163329284) has the molecular formula C9H10ClN5O4S and a molecular weight of 319.73 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride
PubChem CID163329284
Molecular FormulaC9H10ClN5O4S
Molecular Weight319.73 g/mol
Exact Mass319.01
IUPAC Name4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nn2cnnc2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H9N5O4S.ClH/c1-7-2-3-8(4-9(7)14(15)16)19(17,18)12-13-5-10-11-6-13;/h2-6,12H,1H3;1H
InChIKeyUUNRSWQSAQWFEN-UHFFFAOYSA-N
XLogP0.85
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 50.85
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

4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
CID 3820035
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 82715574
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride (CID 163329284) is 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)Nn2cnnc2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride?
The InChIKey is UUNRSWQSAQWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S.ClH/c1-7-2-3-8(4-9(7)14(15)16)19(17,18)12-13-5-10-11-6-13;/h2-6,12H,1H3;1H.
What are the key properties of 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride?
4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride has a molecular weight of 319.73 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(1,2,4-triazol-4-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 163329284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).