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

C13H15FN4O2S — CID 2551268

IUPACN-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C13H15FN4O2S/c1-2-6-18-12(20)16-17-13(18)21-8-11(19)15-10-5-3-4-9(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,15,19)(H,16,20)
InChIKeySHCCTIQQNGJAGH-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.85
Rot. Bonds6

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

N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2551268) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2551268
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC NameN-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C13H15FN4O2S/c1-2-6-18-12(20)16-17-13(18)21-8-11(19)15-10-5-3-4-9(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,15,19)(H,16,20)
InChIKeySHCCTIQQNGJAGH-UHFFFAOYSA-N
XLogP1.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2551268) is N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cccc(F)c2)n[nH]c1=O.
What is the InChIKey of N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SHCCTIQQNGJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-2-6-18-12(20)16-17-13(18)21-8-11(19)15-10-5-3-4-9(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 310.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2551268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).