N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide

C13H17FN4O3S — CID 146108915

IUPACN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4O3S/c1-2-22(20,21)15-7-8-18-9-12(16-17-18)13(19)10-3-5-11(14)6-4-10/h3-6,9,13,15,19H,2,7-8H2,1H3
InChIKeySGPPVQURZYEMSR-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.44
Rot. Bonds7

About N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide

N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide (PubChem CID 146108915) has the molecular formula C13H17FN4O3S and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide
PubChem CID146108915
Molecular FormulaC13H17FN4O3S
Molecular Weight328.37 g/mol
Exact Mass328.10
IUPAC NameN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4O3S/c1-2-22(20,21)15-7-8-18-9-12(16-17-18)13(19)10-3-5-11(14)6-4-10/h3-6,9,13,15,19H,2,7-8H2,1H3
InChIKeySGPPVQURZYEMSR-UHFFFAOYSA-N
XLogP0.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide (CID 146108915) is N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1.
What is the InChIKey of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide?
The InChIKey is SGPPVQURZYEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3S/c1-2-22(20,21)15-7-8-18-9-12(16-17-18)13(19)10-3-5-11(14)6-4-10/h3-6,9,13,15,19H,2,7-8H2,1H3.
What are the key properties of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide?
N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide has a molecular weight of 328.37 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 146108915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).