ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate

C14H23N5O4S — CID 8626939

IUPACethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)n[nH]c1=O
InChIInChI=1S/C14H23N5O4S/c1-3-5-19-12(21)15-16-13(19)24-10-11(20)17-6-8-18(9-7-17)14(22)23-4-2/h3-10H2,1-2H3,(H,15,21)
InChIKeyXYWPDBIOEZPBPE-UHFFFAOYSA-N
MW357.44 g/mol
LogP0.37
Rot. Bonds6

About ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 8626939) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID8626939
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Nameethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)n[nH]c1=O
InChIInChI=1S/C14H23N5O4S/c1-3-5-19-12(21)15-16-13(19)24-10-11(20)17-6-8-18(9-7-17)14(22)23-4-2/h3-10H2,1-2H3,(H,15,21)
InChIKeyXYWPDBIOEZPBPE-UHFFFAOYSA-N
XLogP0.37
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate (CID 8626939) is ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate is CCCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)n[nH]c1=O.
What is the InChIKey of ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is XYWPDBIOEZPBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-3-5-19-12(21)15-16-13(19)24-10-11(20)17-6-8-18(9-7-17)14(22)23-4-2/h3-10H2,1-2H3,(H,15,21).
What are the key properties of ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 8626939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).