1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H27N3O2S — CID 17440217

IUPAC1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)C3CCCCC3)n2C(C)C)cc1
InChIInChI=1S/C20H27N3O2S/c1-14(2)23-19(16-9-11-17(25-3)12-10-16)21-22-20(23)26-13-18(24)15-7-5-4-6-8-15/h9-12,14-15H,4-8,13H2,1-3H3
InChIKeyFLWYFCUPGWVZEW-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.78
Rot. Bonds7

About 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17440217) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17440217
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)C3CCCCC3)n2C(C)C)cc1
InChIInChI=1S/C20H27N3O2S/c1-14(2)23-19(16-9-11-17(25-3)12-10-16)21-22-20(23)26-13-18(24)15-7-5-4-6-8-15/h9-12,14-15H,4-8,13H2,1-3H3
InChIKeyFLWYFCUPGWVZEW-UHFFFAOYSA-N
XLogP4.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2599448
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3623539
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2599271
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41134247
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
1-(2,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2648877
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2478994
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4991967

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17440217) is 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)C3CCCCC3)n2C(C)C)cc1.
What is the InChIKey of 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FLWYFCUPGWVZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14(2)23-19(16-9-11-17(25-3)12-10-16)21-22-20(23)26-13-18(24)15-7-5-4-6-8-15/h9-12,14-15H,4-8,13H2,1-3H3.
What are the key properties of 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 373.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).