N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide

C13H23N5O3S — CID 8580448

IUPACN-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(CC)CC(=O)NCC)n[nH]c1=O
InChIInChI=1S/C13H23N5O3S/c1-4-7-18-12(21)15-16-13(18)22-9-11(20)17(6-3)8-10(19)14-5-2/h4-9H2,1-3H3,(H,14,19)(H,15,21)
InChIKeyFXDQHNXQJFMKRX-UHFFFAOYSA-N
MW329.43 g/mol
LogP0.06
Rot. Bonds9

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

N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 8580448) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID8580448
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC NameN-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCn1c(SCC(=O)N(CC)CC(=O)NCC)n[nH]c1=O
InChIInChI=1S/C13H23N5O3S/c1-4-7-18-12(21)15-16-13(18)22-9-11(20)17(6-3)8-10(19)14-5-2/h4-9H2,1-3H3,(H,14,19)(H,15,21)
InChIKeyFXDQHNXQJFMKRX-UHFFFAOYSA-N
XLogP0.06
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide (CID 8580448) is N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is CCCn1c(SCC(=O)N(CC)CC(=O)NCC)n[nH]c1=O.
What is the InChIKey of N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is FXDQHNXQJFMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-4-7-18-12(21)15-16-13(18)22-9-11(20)17(6-3)8-10(19)14-5-2/h4-9H2,1-3H3,(H,14,19)(H,15,21).
What are the key properties of N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide?
N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 329.43 g/mol, XLogP of 0.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[ethyl-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 8580448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).