2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide

C14H20N4O2S2 — CID 18129022

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S2/c1-2-3-8-18-13(20)16-17-14(18)22-10-12(19)15-7-6-11-5-4-9-21-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,19)(H,16,20)
InChIKeyFRSVICNIOFAWMN-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.88
Rot. Bonds9

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 18129022) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID18129022
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESCCCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S2/c1-2-3-8-18-13(20)16-17-14(18)22-10-12(19)15-7-6-11-5-4-9-21-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,19)(H,16,20)
InChIKeyFRSVICNIOFAWMN-UHFFFAOYSA-N
XLogP1.88
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 18129022) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is CCCCn1c(SCC(=O)NCCc2cccs2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is FRSVICNIOFAWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-2-3-8-18-13(20)16-17-14(18)22-10-12(19)15-7-6-11-5-4-9-21-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,15,19)(H,16,20).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 340.47 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 18129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).