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

C20H28N4O2S — CID 46811169

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(C)n2C2CCCCC2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-7-6-10-18(13-15)26-12-11-21-19(25)14-27-20-23-22-16(2)24(20)17-8-4-3-5-9-17/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3,(H,21,25)
InChIKeyCACLHIOPEQUDQO-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.69
Rot. Bonds8

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

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 46811169) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID46811169
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(C)n2C2CCCCC2)c1
InChIInChI=1S/C20H28N4O2S/c1-15-7-6-10-18(13-15)26-12-11-21-19(25)14-27-20-23-22-16(2)24(20)17-8-4-3-5-9-17/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3,(H,21,25)
InChIKeyCACLHIOPEQUDQO-UHFFFAOYSA-N
XLogP3.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 29442777
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8631504
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40728436
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17495105
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30079017
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7042763
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
N-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 46811169) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CSc2nnc(C)n2C2CCCCC2)c1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is CACLHIOPEQUDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-7-6-10-18(13-15)26-12-11-21-19(25)14-27-20-23-22-16(2)24(20)17-8-4-3-5-9-17/h6-7,10,13,17H,3-5,8-9,11-12,14H2,1-2H3,(H,21,25).
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 46811169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).