2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C17H20Cl2N4OS — CID 4673349

IUPAC2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C17H20Cl2N4OS/c1-20-15(24)10-25-17-22-21-16(13-8-7-11(18)9-14(13)19)23(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,20,24)
InChIKeyBSOHMSZFPNIIBG-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.60
Rot. Bonds5

About 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4673349) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID4673349
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C17H20Cl2N4OS/c1-20-15(24)10-25-17-22-21-16(13-8-7-11(18)9-14(13)19)23(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,20,24)
InChIKeyBSOHMSZFPNIIBG-UHFFFAOYSA-N
XLogP4.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4269081
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 3282773
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2082157
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3466271
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2588190
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9264704
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2409579
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 16516732
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4821185
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4673349) is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is BSOHMSZFPNIIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c1-20-15(24)10-25-17-22-21-16(13-8-7-11(18)9-14(13)19)23(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,20,24).
What are the key properties of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 399.35 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 4673349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).