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

C20H26N4O2S — CID 5029026

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2cnnc2SC(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H26N4O2S/c1-15(19(25)21-13-12-16-6-4-3-5-7-16)27-20-23-22-14-24(20)17-8-10-18(26-2)11-9-17/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H,21,25)
InChIKeyYLFYBBPHNKEQMO-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.76
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 5029026) 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-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID5029026
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2cnnc2SC(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H26N4O2S/c1-15(19(25)21-13-12-16-6-4-3-5-7-16)27-20-23-22-14-24(20)17-8-10-18(26-2)11-9-17/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H,21,25)
InChIKeyYLFYBBPHNKEQMO-UHFFFAOYSA-N
XLogP3.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782588
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543832
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2534790
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549828
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8024407
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 5029026) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-n2cnnc2SC(C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YLFYBBPHNKEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15(19(25)21-13-12-16-6-4-3-5-7-16)27-20-23-22-14-24(20)17-8-10-18(26-2)11-9-17/h6,8-11,14-15H,3-5,7,12-13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 386.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 5029026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).