2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

C13H16FN5O3S — CID 46995313

IUPAC2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ncn[nH]1
InChIInChI=1S/C13H16FN5O3S/c1-9(13-15-8-16-18-13)17-12(20)7-19(23(2,21)22)11-5-3-4-10(14)6-11/h3-6,8-9H,7H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyUSPVHBCBBYOIID-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.59
Rot. Bonds6

About 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 46995313) has the molecular formula C13H16FN5O3S and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID46995313
Molecular FormulaC13H16FN5O3S
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ncn[nH]1
InChIInChI=1S/C13H16FN5O3S/c1-9(13-15-8-16-18-13)17-12(20)7-19(23(2,21)22)11-5-3-4-10(14)6-11/h3-6,8-9H,7H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyUSPVHBCBBYOIID-UHFFFAOYSA-N
XLogP0.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 46995313) is 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is CC(NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ncn[nH]1.
What is the InChIKey of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is USPVHBCBBYOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O3S/c1-9(13-15-8-16-18-13)17-12(20)7-19(23(2,21)22)11-5-3-4-10(14)6-11/h3-6,8-9H,7H2,1-2H3,(H,17,20)(H,15,16,18).
What are the key properties of 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 341.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 46995313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).