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

C13H15FN4OS — CID 64548667

IUPAC2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSc1ccccc1F)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15FN4OS/c14-10-4-1-2-5-11(10)20-8-13(19)15-7-3-6-12-16-9-17-18-12/h1-2,4-5,9H,3,6-8H2,(H,15,19)(H,16,17,18)
InChIKeyJTOBFSAZQVJJQU-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.78
Rot. Bonds7

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

2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64548667) has the molecular formula C13H15FN4OS and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64548667
Molecular FormulaC13H15FN4OS
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSc1ccccc1F)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15FN4OS/c14-10-4-1-2-5-11(10)20-8-13(19)15-7-3-6-12-16-9-17-18-12/h1-2,4-5,9H,3,6-8H2,(H,15,19)(H,16,17,18)
InChIKeyJTOBFSAZQVJJQU-UHFFFAOYSA-N
XLogP1.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64548667) is 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(CSc1ccccc1F)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is JTOBFSAZQVJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c14-10-4-1-2-5-11(10)20-8-13(19)15-7-3-6-12-16-9-17-18-12/h1-2,4-5,9H,3,6-8H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 294.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).