2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H10FN5O4S — CID 64510936

IUPAC2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN5O4S/c1-15(5-10-12-6-13-14-10)21(19,20)9-4-7(16(17)18)2-3-8(9)11/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeySPCIMNUBGROFPL-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.67
Rot. Bonds5

About 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64510936) has the molecular formula C10H10FN5O4S and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64510936
Molecular FormulaC10H10FN5O4S
Molecular Weight315.29 g/mol
Exact Mass315.04
IUPAC Name2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H10FN5O4S/c1-15(5-10-12-6-13-14-10)21(19,20)9-4-7(16(17)18)2-3-8(9)11/h2-4,6H,5H2,1H3,(H,12,13,14)
InChIKeySPCIMNUBGROFPL-UHFFFAOYSA-N
XLogP0.67
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
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

N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961
N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518800
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 64517889
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512147
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517471

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64510936) is 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is SPCIMNUBGROFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O4S/c1-15(5-10-12-6-13-14-10)21(19,20)9-4-7(16(17)18)2-3-8(9)11/h2-4,6H,5H2,1H3,(H,12,13,14).
What are the key properties of 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 315.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64510936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).