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

C12H15FN4O3S — CID 146108366

IUPACN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C12H15FN4O3S/c1-21(19,20)14-6-7-17-8-11(15-16-17)12(18)9-2-4-10(13)5-3-9/h2-5,8,12,14,18H,6-7H2,1H3
InChIKeyKMIAJBALBFJKRJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.05
Rot. Bonds6

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

N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide (PubChem CID 146108366) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide
PubChem CID146108366
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC NameN-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C12H15FN4O3S/c1-21(19,20)14-6-7-17-8-11(15-16-17)12(18)9-2-4-10(13)5-3-9/h2-5,8,12,14,18H,6-7H2,1H3
InChIKeyKMIAJBALBFJKRJ-UHFFFAOYSA-N
XLogP0.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.05
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]methanesulfonamide?
The IUPAC name of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide (CID 146108366) is N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCn1cc(C(O)c2ccc(F)cc2)nn1.
What is the InChIKey of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is KMIAJBALBFJKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-21(19,20)14-6-7-17-8-11(15-16-17)12(18)9-2-4-10(13)5-3-9/h2-5,8,12,14,18H,6-7H2,1H3.
What are the key properties of N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide?
N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 0.05, 6 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]methanesulfonamide is sourced from PubChem (CID 146108366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).