N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H32N4O2S — CID 6500196

IUPACN-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C(C)C)c(C)c1
InChIInChI=1S/C22H32N4O2S/c1-15(2)26-20(13-28-19-11-10-16(3)12-17(19)4)24-25-22(26)29-14-21(27)23-18-8-6-5-7-9-18/h10-12,15,18H,5-9,13-14H2,1-4H3,(H,23,27)
InChIKeyHSJFZCCTOJHNNK-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.60
Rot. Bonds8

About N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6500196) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6500196
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C(C)C)c(C)c1
InChIInChI=1S/C22H32N4O2S/c1-15(2)26-20(13-28-19-11-10-16(3)12-17(19)4)24-25-22(26)29-14-21(27)23-18-8-6-5-7-9-18/h10-12,15,18H,5-9,13-14H2,1-4H3,(H,23,27)
InChIKeyHSJFZCCTOJHNNK-UHFFFAOYSA-N
XLogP4.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495812
N-cyclopentyl-2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3465221
N-cycloheptyl-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716880
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 17304167
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500203
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11909636
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11909637
N-cyclohexyl-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 652146
N-cycloheptyl-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299294
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cycloheptyl-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165235
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 5162119

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6500196) is N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C(C)C)c(C)c1.
What is the InChIKey of N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HSJFZCCTOJHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-15(2)26-20(13-28-19-11-10-16(3)12-17(19)4)24-25-22(26)29-14-21(27)23-18-8-6-5-7-9-18/h10-12,15,18H,5-9,13-14H2,1-4H3,(H,23,27).
What are the key properties of N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6500196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).