N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide

C12H16FN5O2S — CID 138021220

IUPACN-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide
SMILESCN(C)c1n[nH]c(NS(=O)(=O)CCc2cccc(F)c2)n1
InChIInChI=1S/C12H16FN5O2S/c1-18(2)12-14-11(15-16-12)17-21(19,20)7-6-9-4-3-5-10(13)8-9/h3-5,8H,6-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyHCGVOKNRSQARCE-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.99
Rot. Bonds6

About N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide

N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide (PubChem CID 138021220) has the molecular formula C12H16FN5O2S and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide
PubChem CID138021220
Molecular FormulaC12H16FN5O2S
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC NameN-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide
SMILESCN(C)c1n[nH]c(NS(=O)(=O)CCc2cccc(F)c2)n1
InChIInChI=1S/C12H16FN5O2S/c1-18(2)12-14-11(15-16-12)17-21(19,20)7-6-9-4-3-5-10(13)8-9/h3-5,8H,6-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyHCGVOKNRSQARCE-UHFFFAOYSA-N
XLogP0.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide?
The IUPAC name of N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide (CID 138021220) is N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide is CN(C)c1n[nH]c(NS(=O)(=O)CCc2cccc(F)c2)n1.
What is the InChIKey of N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide?
The InChIKey is HCGVOKNRSQARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S/c1-18(2)12-14-11(15-16-12)17-21(19,20)7-6-9-4-3-5-10(13)8-9/h3-5,8H,6-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide?
N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-(3-fluorophenyl)ethanesulfonamide is sourced from PubChem (CID 138021220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).