N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C21H25FN4OS — CID 8522873

IUPACN-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)C1=CCCCC1
InChIInChI=1S/C21H25FN4OS/c1-2-25(15-8-4-3-5-9-15)19(27)14-28-21-24-23-20(26(21)16-12-13-16)17-10-6-7-11-18(17)22/h6-8,10-11,16H,2-5,9,12-14H2,1H3
InChIKeyYGJNEXWXEMCWNH-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.82
Rot. Bonds7

About N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 8522873) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID8522873
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC NameN-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)C1=CCCCC1
InChIInChI=1S/C21H25FN4OS/c1-2-25(15-8-4-3-5-9-15)19(27)14-28-21-24-23-20(26(21)16-12-13-16)17-10-6-7-11-18(17)22/h6-8,10-11,16H,2-5,9,12-14H2,1H3
InChIKeyYGJNEXWXEMCWNH-UHFFFAOYSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide with MolForge

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Related Compounds

N-(cyclopenten-1-yl)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 135623488
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 18207319
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 40986463
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 41117140
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2081573
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40847493

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 8522873) is N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)C1=CCCCC1.
What is the InChIKey of N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is YGJNEXWXEMCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-2-25(15-8-4-3-5-9-15)19(27)14-28-21-24-23-20(26(21)16-12-13-16)17-10-6-7-11-18(17)22/h6-8,10-11,16H,2-5,9,12-14H2,1H3.
What are the key properties of N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 400.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 8522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).