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

C20H28N4O3S — CID 649658

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1
InChIInChI=1S/C20H28N4O3S/c1-4-24-19(14-8-6-5-7-9-14)22-23-20(24)28-13-18(25)21-16-12-15(26-2)10-11-17(16)27-3/h10-12,14H,4-9,13H2,1-3H3,(H,21,25)
InChIKeyBQCLGJOHXBBOLV-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.09
Rot. Bonds8

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

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 649658) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID649658
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1
InChIInChI=1S/C20H28N4O3S/c1-4-24-19(14-8-6-5-7-9-14)22-23-20(24)28-13-18(25)21-16-12-15(26-2)10-11-17(16)27-3/h10-12,14H,4-9,13H2,1-3H3,(H,21,25)
InChIKeyBQCLGJOHXBBOLV-UHFFFAOYSA-N
XLogP4.09
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 649658) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is BQCLGJOHXBBOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-24-19(14-8-6-5-7-9-14)22-23-20(24)28-13-18(25)21-16-12-15(26-2)10-11-17(16)27-3/h10-12,14H,4-9,13H2,1-3H3,(H,21,25).
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 649658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).