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

C11H16F3N5O3S — CID 8574139

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C11H16F3N5O3S/c1-2-3-4-19-9(22)17-18-10(19)23-5-7(20)16-8(21)15-6-11(12,13)14/h2-6H2,1H3,(H,17,22)(H2,15,16,20,21)
InChIKeyBODDNVLCTNHQSJ-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.85
Rot. Bonds7

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8574139) has the molecular formula C11H16F3N5O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8574139
Molecular FormulaC11H16F3N5O3S
Molecular Weight355.34 g/mol
Exact Mass355.09
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C11H16F3N5O3S/c1-2-3-4-19-9(22)17-18-10(19)23-5-7(20)16-8(21)15-6-11(12,13)14/h2-6H2,1H3,(H,17,22)(H2,15,16,20,21)
InChIKeyBODDNVLCTNHQSJ-UHFFFAOYSA-N
XLogP0.85
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
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-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8574139) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is BODDNVLCTNHQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O3S/c1-2-3-4-19-9(22)17-18-10(19)23-5-7(20)16-8(21)15-6-11(12,13)14/h2-6H2,1H3,(H,17,22)(H2,15,16,20,21).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 355.34 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 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-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8574139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).