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

C13H20N4OS — CID 42092226

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCCC2=CCCCC2)n[nH]1
InChIInChI=1S/C13H20N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyAESYEBYQILDSGD-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.21
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42092226) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42092226
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCCC2=CCCCC2)n[nH]1
InChIInChI=1S/C13H20N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyAESYEBYQILDSGD-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 6411327
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 20950848
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
CID 35814934
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 71802622
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 46392397

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42092226) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)NCCC2=CCCCC2)n[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AESYEBYQILDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-10-15-13(17-16-10)19-9-12(18)14-8-7-11-5-3-2-4-6-11/h5H,2-4,6-9H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 280.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42092226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).