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

C14H17FN4O2S — CID 2576436

IUPACN-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)n[nH]c1=O
InChIInChI=1S/C14H17FN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyYWEFHODTMQQYSR-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.16
Rot. Bonds6

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

N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2576436) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2576436
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)n[nH]c1=O
InChIInChI=1S/C14H17FN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyYWEFHODTMQQYSR-UHFFFAOYSA-N
XLogP2.16
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2576436) is N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(C)c(F)c2)n[nH]c1=O.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YWEFHODTMQQYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-3-6-19-13(21)17-18-14(19)22-8-12(20)16-10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 324.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).