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

C16H15FN4OS2 — CID 4028631

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)7-8-18-14(22)10-24-16-19-15(20-21-16)13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H,18,22)(H,19,20,21)
InChIKeyHZMFMRTYCAJRQT-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.12
Rot. Bonds7

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

N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4028631) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4028631
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)7-8-18-14(22)10-24-16-19-15(20-21-16)13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H,18,22)(H,19,20,21)
InChIKeyHZMFMRTYCAJRQT-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4028631) is N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2cccs2)n1)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HZMFMRTYCAJRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c17-12-5-3-11(4-6-12)7-8-18-14(22)10-24-16-19-15(20-21-16)13-2-1-9-23-13/h1-6,9H,7-8,10H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4028631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).