3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C14H20N4O2S — CID 7455626

IUPAC3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)n(C)c2C)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-5-6-18-13(20)15-16-14(18)21-8-12(19)11-7-9(2)17(4)10(11)3/h7H,5-6,8H2,1-4H3,(H,15,20)
InChIKeyYMGFLBANUOBAST-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.91
Rot. Bonds6

About 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 7455626) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID7455626
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)n(C)c2C)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-5-6-18-13(20)15-16-14(18)21-8-12(19)11-7-9(2)17(4)10(11)3/h7H,5-6,8H2,1-4H3,(H,15,20)
InChIKeyYMGFLBANUOBAST-UHFFFAOYSA-N
XLogP1.91
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 7455626) is 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(C)n(C)c2C)n[nH]c1=O.
What is the InChIKey of 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is YMGFLBANUOBAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-6-18-13(20)15-16-14(18)21-8-12(19)11-7-9(2)17(4)10(11)3/h7H,5-6,8H2,1-4H3,(H,15,20).
What are the key properties of 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7455626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).