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

C20H26N4O2S — CID 17431293

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H26N4O2S/c1-14(19(25)21-13-12-15-6-4-3-5-7-15)27-20-22-18(23-24-20)16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyLWCBHGRQTRTKLR-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.97
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17431293) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17431293
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H26N4O2S/c1-14(19(25)21-13-12-15-6-4-3-5-7-15)27-20-22-18(23-24-20)16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyLWCBHGRQTRTKLR-UHFFFAOYSA-N
XLogP3.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17431293) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(SC(C)C(=O)NCCC3=CCCCC3)n[nH]2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LWCBHGRQTRTKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-14(19(25)21-13-12-15-6-4-3-5-7-15)27-20-22-18(23-24-20)16-8-10-17(26-2)11-9-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 386.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).