2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H12FN5O2S — CID 64512147

IUPAC2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1c(N)cccc1F
InChIInChI=1S/C10H12FN5O2S/c1-16(5-9-13-6-14-15-9)19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyHGGGNINLHFTSFY-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.35
Rot. Bonds4

About 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64512147) has the molecular formula C10H12FN5O2S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64512147
Molecular FormulaC10H12FN5O2S
Molecular Weight285.30 g/mol
Exact Mass285.07
IUPAC Name2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1c(N)cccc1F
InChIInChI=1S/C10H12FN5O2S/c1-16(5-9-13-6-14-15-9)19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6H,5,12H2,1H3,(H,13,14,15)
InChIKeyHGGGNINLHFTSFY-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64512147) is 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1c(N)cccc1F.
What is the InChIKey of 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is HGGGNINLHFTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O2S/c1-16(5-9-13-6-14-15-9)19(17,18)10-7(11)3-2-4-8(10)12/h2-4,6H,5,12H2,1H3,(H,13,14,15).
What are the key properties of 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
2-amino-6-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 2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64512147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).