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

C9H7Cl2FN4O3S — CID 103088800

IUPAC2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1
InChIInChI=1S/C9H7Cl2FN4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)7(12)6(5)11/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyYBNSECBFVKTIBZ-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.06
Rot. Bonds4

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

2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 103088800) has the molecular formula C9H7Cl2FN4O3S and a molecular weight of 341.15 g/mol. Its IUPAC name is 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID103088800
Molecular FormulaC9H7Cl2FN4O3S
Molecular Weight341.15 g/mol
Exact Mass339.96
IUPAC Name2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1
InChIInChI=1S/C9H7Cl2FN4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)7(12)6(5)11/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyYBNSECBFVKTIBZ-UHFFFAOYSA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.06
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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Related Compounds

N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-benzenesulfonamide
CID 11323290
N-(5-amino-1,2,4-triazol-3-yl)-2-chlorobenzenesulfonamide
CID 13772885
2-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944311
4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946488
3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 75398608
3-chloro-2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83083855
3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83092874
2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83092968
4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83093633
2,3,4-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83096631
4-chloro-2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83100949
2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83101278

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 103088800) is 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)n1.
What is the InChIKey of 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is YBNSECBFVKTIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FN4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)5-3-2-4(10)7(12)6(5)11/h2-3H,1H3,(H2,13,14,15,16).
What are the key properties of 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 341.15 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 103088800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).