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

C11H11FN4OS — CID 45032915

IUPACN-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H11FN4OS/c1-7(17)13-10-14-11(16-15-10)18-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyTZHJECSMOBLJCQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.19
Rot. Bonds4

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

N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 45032915) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID45032915
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC NameN-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H11FN4OS/c1-7(17)13-10-14-11(16-15-10)18-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyTZHJECSMOBLJCQ-UHFFFAOYSA-N
XLogP2.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (CID 45032915) is N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is TZHJECSMOBLJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-7(17)13-10-14-11(16-15-10)18-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,15,16,17).
What are the key properties of N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 266.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 45032915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).