2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C13H17FN4O2S — CID 122565959

IUPAC2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCCn1ncnc1C(C)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-8-18-13(15-9-16-18)10(2)17-21(19,20)12-7-5-4-6-11(12)14/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyNPONWSJQKOMXRB-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.87
Rot. Bonds6

About 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 122565959) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID122565959
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCCn1ncnc1C(C)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-8-18-13(15-9-16-18)10(2)17-21(19,20)12-7-5-4-6-11(12)14/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyNPONWSJQKOMXRB-UHFFFAOYSA-N
XLogP1.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 122565959) is 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CCCn1ncnc1C(C)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is NPONWSJQKOMXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-3-8-18-13(15-9-16-18)10(2)17-21(19,20)12-7-5-4-6-11(12)14/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 122565959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).