5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide

C11H13F2N5O2S — CID 106301764

IUPAC5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C11H13F2N5O2S/c1-2-18-6-15-17-11(18)5-16-21(19,20)10-4-9(14)7(12)3-8(10)13/h3-4,6,16H,2,5,14H2,1H3
InChIKeyLNVNLRXKTKAYDM-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.64
Rot. Bonds5

About 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide

5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 106301764) has the molecular formula C11H13F2N5O2S and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID106301764
Molecular FormulaC11H13F2N5O2S
Molecular Weight317.32 g/mol
Exact Mass317.08
IUPAC Name5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C11H13F2N5O2S/c1-2-18-6-15-17-11(18)5-16-21(19,20)10-4-9(14)7(12)3-8(10)13/h3-4,6,16H,2,5,14H2,1H3
InChIKeyLNVNLRXKTKAYDM-UHFFFAOYSA-N
XLogP0.64
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 106301754
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 106303562
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide (CID 106301764) is 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is LNVNLRXKTKAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2S/c1-2-18-6-15-17-11(18)5-16-21(19,20)10-4-9(14)7(12)3-8(10)13/h3-4,6,16H,2,5,14H2,1H3.
What are the key properties of 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide?
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 317.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106301764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).