4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C10H11ClN4O2S — CID 64529715

IUPAC4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN4O2S/c11-8-1-3-9(4-2-8)18(16,17)14-6-5-10-12-7-13-15-10/h1-4,7,14H,5-6H2,(H,12,13,15)
InChIKeyPXWOEUVZBJRHRP-UHFFFAOYSA-N
MW286.74 g/mol
LogP0.98
Rot. Bonds5

About 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 64529715) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID64529715
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC Name4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN4O2S/c11-8-1-3-9(4-2-8)18(16,17)14-6-5-10-12-7-13-15-10/h1-4,7,14H,5-6H2,(H,12,13,15)
InChIKeyPXWOEUVZBJRHRP-UHFFFAOYSA-N
XLogP0.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 64529715) is 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is PXWOEUVZBJRHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c11-8-1-3-9(4-2-8)18(16,17)14-6-5-10-12-7-13-15-10/h1-4,7,14H,5-6H2,(H,12,13,15).
What are the key properties of 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 286.74 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 64529715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).