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

C16H15N5O4S — CID 139002124

IUPAC4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1C
InChIInChI=1S/C16H15N5O4S/c1-10-6-14(21(22)23)15(7-11(10)2)26(24,25)20-13-5-3-4-12(8-13)16-17-9-18-19-16/h3-9,20H,1-2H3,(H,17,18,19)
InChIKeyMNVYVVQMAPYJPU-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.80
Rot. Bonds5

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

4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide (PubChem CID 139002124) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
PubChem CID139002124
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1C
InChIInChI=1S/C16H15N5O4S/c1-10-6-14(21(22)23)15(7-11(10)2)26(24,25)20-13-5-3-4-12(8-13)16-17-9-18-19-16/h3-9,20H,1-2H3,(H,17,18,19)
InChIKeyMNVYVVQMAPYJPU-UHFFFAOYSA-N
XLogP2.80
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540522
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 166202904
2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 122147055
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
3,4-dimethyl-N-[3-(2-methyl-1H-imidazol-5-yl)phenyl]benzenesulfonamide
CID 110735641
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
5-(3-tert-butylphenyl)-1H-1,2,4-triazole
CID 58412583
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
3,4-dimethyl-N-[3-(5-methyl-1H-imidazol-4-yl)phenyl]benzenesulfonamide
CID 110735812
N-(4-methyl-3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 75435532

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide (CID 139002124) is 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1C.
What is the InChIKey of 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide?
The InChIKey is MNVYVVQMAPYJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-10-6-14(21(22)23)15(7-11(10)2)26(24,25)20-13-5-3-4-12(8-13)16-17-9-18-19-16/h3-9,20H,1-2H3,(H,17,18,19).
What are the key properties of 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide?
4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 139002124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).