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

C16H21N5O2S — CID 2468860

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H21N5O2S/c17-21-15(13-7-4-10-23-13)19-20-16(21)24-11-14(22)18-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11,17H2,(H,18,22)
InChIKeyVRMHOHPCCFGNID-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.35
Rot. Bonds7

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

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 2468860) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID2468860
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H21N5O2S/c17-21-15(13-7-4-10-23-13)19-20-16(21)24-11-14(22)18-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11,17H2,(H,18,22)
InChIKeyVRMHOHPCCFGNID-UHFFFAOYSA-N
XLogP2.35
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581541
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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
CID 8581544
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2478994
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7814687

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 2468860) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is VRMHOHPCCFGNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c17-21-15(13-7-4-10-23-13)19-20-16(21)24-11-14(22)18-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11,17H2,(H,18,22).
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 2468860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).