3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H22N4O2S — CID 8630183

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCCCCC2)n[nH]c1=O
InChIInChI=1S/C13H22N4O2S/c1-2-7-17-12(19)14-15-13(17)20-10-11(18)16-8-5-3-4-6-9-16/h2-10H2,1H3,(H,14,19)
InChIKeySSTOWAKWWDQUAQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.48
Rot. Bonds5

About 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8630183) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8630183
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)N2CCCCCC2)n[nH]c1=O
InChIInChI=1S/C13H22N4O2S/c1-2-7-17-12(19)14-15-13(17)20-10-11(18)16-8-5-3-4-6-9-16/h2-10H2,1H3,(H,14,19)
InChIKeySSTOWAKWWDQUAQ-UHFFFAOYSA-N
XLogP1.48
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8630183) is 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)N2CCCCCC2)n[nH]c1=O.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is SSTOWAKWWDQUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-7-17-12(19)14-15-13(17)20-10-11(18)16-8-5-3-4-6-9-16/h2-10H2,1H3,(H,14,19).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8630183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).