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

C15H24N4O2S — CID 9112213

IUPACN-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(CC)C2=CCCCC2)n[nH]c1=O
InChIInChI=1S/C15H24N4O2S/c1-3-10-19-14(21)16-17-15(19)22-11-13(20)18(4-2)12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H,16,21)
InChIKeyLFRBKMQAJDXENB-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.38
Rot. Bonds7

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

N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9112213) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9112213
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC NameN-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(CC)C2=CCCCC2)n[nH]c1=O
InChIInChI=1S/C15H24N4O2S/c1-3-10-19-14(21)16-17-15(19)22-11-13(20)18(4-2)12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H,16,21)
InChIKeyLFRBKMQAJDXENB-UHFFFAOYSA-N
XLogP2.38
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9112213) is N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(CC)C2=CCCCC2)n[nH]c1=O.
What is the InChIKey of N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LFRBKMQAJDXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-3-10-19-14(21)16-17-15(19)22-11-13(20)18(4-2)12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H,16,21).
What are the key properties of N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 324.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9112213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).