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

C25H29N5OS — CID 4534328

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C25H29N5OS/c1-2-19-8-10-22(11-9-19)30-24(21-13-15-26-16-14-21)28-29-25(30)32-18-23(31)27-17-12-20-6-4-3-5-7-20/h6,8-11,13-16H,2-5,7,12,17-18H2,1H3,(H,27,31)
InChIKeyALKWWYRWUAWMHA-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.99
Rot. Bonds9

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4534328) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4534328
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C25H29N5OS/c1-2-19-8-10-22(11-9-19)30-24(21-13-15-26-16-14-21)28-29-25(30)32-18-23(31)27-17-12-20-6-4-3-5-7-20/h6,8-11,13-16H,2-5,7,12,17-18H2,1H3,(H,27,31)
InChIKeyALKWWYRWUAWMHA-UHFFFAOYSA-N
XLogP4.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.99
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-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
(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-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3277302
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3997849
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111035
2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4015137

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4534328) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-n2c(SCC(=O)NCCC3=CCCCC3)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ALKWWYRWUAWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-2-19-8-10-22(11-9-19)30-24(21-13-15-26-16-14-21)28-29-25(30)32-18-23(31)27-17-12-20-6-4-3-5-7-20/h6,8-11,13-16H,2-5,7,12,17-18H2,1H3,(H,27,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.61 g/mol, XLogP of 4.99, 9 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-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4534328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).