5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C12H16FN5O2S — CID 80642560

IUPAC5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(N)cc(C)c2F)n[nH]1
InChIInChI=1S/C12H16FN5O2S/c1-7-4-9(14)5-10(12(7)13)21(19,20)18(3)6-11-15-8(2)16-17-11/h4-5H,6,14H2,1-3H3,(H,15,16,17)
InChIKeyOJHQTCIRPVHHAV-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.96
Rot. Bonds4

About 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 80642560) has the molecular formula C12H16FN5O2S and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID80642560
Molecular FormulaC12H16FN5O2S
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC Name5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(N)cc(C)c2F)n[nH]1
InChIInChI=1S/C12H16FN5O2S/c1-7-4-9(14)5-10(12(7)13)21(19,20)18(3)6-11-15-8(2)16-17-11/h4-5H,6,14H2,1-3H3,(H,15,16,17)
InChIKeyOJHQTCIRPVHHAV-UHFFFAOYSA-N
XLogP0.96
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.96
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 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 80642560) is 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc(N)cc(C)c2F)n[nH]1.
What is the InChIKey of 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is OJHQTCIRPVHHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S/c1-7-4-9(14)5-10(12(7)13)21(19,20)18(3)6-11-15-8(2)16-17-11/h4-5H,6,14H2,1-3H3,(H,15,16,17).
What are the key properties of 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80642560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).