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

C20H26N4OS — CID 7818262

IUPAC(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H26N4OS/c1-14-8-10-17(11-9-14)18-22-20(24-23-18)26-15(2)19(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24)/t15-/m0/s1
InChIKeyZKIQTGWTCNPFPU-HNNXBMFYSA-N
MW370.52 g/mol
LogP4.27
Rot. Bonds7

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

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7818262) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7818262
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H26N4OS/c1-14-8-10-17(11-9-14)18-22-20(24-23-18)26-15(2)19(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24)/t15-/m0/s1
InChIKeyZKIQTGWTCNPFPU-HNNXBMFYSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.27
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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17402542
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-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
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
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 17437931

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7818262) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-c2nc(S[C@@H](C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1.
What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZKIQTGWTCNPFPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-14-8-10-17(11-9-14)18-22-20(24-23-18)26-15(2)19(25)21-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 370.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7818262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).