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

C10H12FN5O2S — CID 64512148

IUPAC3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C10H12FN5O2S/c1-16(5-10-13-6-14-15-10)19(17,18)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyMBBGGCRRAQAGGR-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.35
Rot. Bonds4

About 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64512148) has the molecular formula C10H12FN5O2S and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64512148
Molecular FormulaC10H12FN5O2S
Molecular Weight285.30 g/mol
Exact Mass285.07
IUPAC Name3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C10H12FN5O2S/c1-16(5-10-13-6-14-15-10)19(17,18)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyMBBGGCRRAQAGGR-UHFFFAOYSA-N
XLogP0.35
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512147
2-methyl-5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzamide
CID 64517256
4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106919443
2-amino-4-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64511759
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961
3-amino-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 63322045
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 63322968
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519189
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 103306233

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64512148) is 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is MBBGGCRRAQAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O2S/c1-16(5-10-13-6-14-15-10)19(17,18)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3,(H,13,14,15).
What are the key properties of 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 285.30 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64512148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).