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

C9H8ClFN4O3S — CID 75398608

IUPAC3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyDAHSOERXASXSCW-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.41
Rot. Bonds4

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

3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 75398608) has the molecular formula C9H8ClFN4O3S and a molecular weight of 306.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID75398608
Molecular FormulaC9H8ClFN4O3S
Molecular Weight306.71 g/mol
Exact Mass306.00
IUPAC Name3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyDAHSOERXASXSCW-UHFFFAOYSA-N
XLogP1.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 75398608) is 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is DAHSOERXASXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 306.71 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 75398608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).