2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H7F3N4O3S — CID 83096631

IUPAC2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C9H7F3N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)6(11)7(5)12/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyRBMLWIDHDXBIGL-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.03
Rot. Bonds4

About 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 83096631) has the molecular formula C9H7F3N4O3S and a molecular weight of 308.24 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID83096631
Molecular FormulaC9H7F3N4O3S
Molecular Weight308.24 g/mol
Exact Mass308.02
IUPAC Name2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(F)c2F)n1
InChIInChI=1S/C9H7F3N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)6(11)7(5)12/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyRBMLWIDHDXBIGL-UHFFFAOYSA-N
XLogP1.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 83096631) is 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is RBMLWIDHDXBIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)6(11)7(5)12/h2-3H,1H3,(H2,13,14,15,16).
What are the key properties of 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 308.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 83096631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).