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

C13H21N5OS — CID 4814912

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H21N5OS/c1-9(20-13-16-12(14)17-18-13)11(19)15-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeyWFPLDJYIAYDQNF-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.87
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 4814912) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID4814912
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCC(Sc1n[nH]c(N)n1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H21N5OS/c1-9(20-13-16-12(14)17-18-13)11(19)15-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeyWFPLDJYIAYDQNF-UHFFFAOYSA-N
XLogP1.87
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17402542
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4814925
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7247470
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 17437931
ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8605844
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2534790
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 4814912) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is CC(Sc1n[nH]c(N)n1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is WFPLDJYIAYDQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-9(20-13-16-12(14)17-18-13)11(19)15-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 295.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 4814912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).