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

C14H18N4O3S2 — CID 8523063

IUPACN-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
SMILESCCCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)n[nH]c1=O
InChIInChI=1S/C14H18N4O3S2/c1-3-6-18-13(21)16-17-14(18)22-8-11(20)12-5-4-10(23-12)7-15-9(2)19/h4-5H,3,6-8H2,1-2H3,(H,15,19)(H,16,21)
InChIKeySCYYYLZBJLVEHQ-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.65
Rot. Bonds8

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

N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide (PubChem CID 8523063) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
PubChem CID8523063
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC NameN-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
SMILESCCCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)n[nH]c1=O
InChIInChI=1S/C14H18N4O3S2/c1-3-6-18-13(21)16-17-14(18)22-8-11(20)12-5-4-10(23-12)7-15-9(2)19/h4-5H,3,6-8H2,1-2H3,(H,15,19)(H,16,21)
InChIKeySCYYYLZBJLVEHQ-UHFFFAOYSA-N
XLogP1.65
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide (CID 8523063) is N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide is CCCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)n[nH]c1=O.
What is the InChIKey of N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is SCYYYLZBJLVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-3-6-18-13(21)16-17-14(18)22-8-11(20)12-5-4-10(23-12)7-15-9(2)19/h4-5H,3,6-8H2,1-2H3,(H,15,19)(H,16,21).
What are the key properties of N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 354.46 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 8523063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).