2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

C17H21Cl2N5OS — CID 2588190

IUPAC2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESNn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N5OS/c18-12-6-7-13(14(19)8-12)16-22-23-17(24(16)20)26-10-15(25)21-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10,20H2,(H,21,25)
InChIKeyAVFHYPWOPUSGFU-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.75
Rot. Bonds6

About 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (PubChem CID 2588190) has the molecular formula C17H21Cl2N5OS and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
PubChem CID2588190
Molecular FormulaC17H21Cl2N5OS
Molecular Weight414.36 g/mol
Exact Mass413.08
IUPAC Name2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESNn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N5OS/c18-12-6-7-13(14(19)8-12)16-22-23-17(24(16)20)26-10-15(25)21-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10,20H2,(H,21,25)
InChIKeyAVFHYPWOPUSGFU-UHFFFAOYSA-N
XLogP3.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3443038
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 2402008
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 5025979
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3996832
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7183707
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2588147
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7183746
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4673349
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7183754
(2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7183735
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2588286
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2588208

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (CID 2588190) is 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is Nn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is AVFHYPWOPUSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5OS/c18-12-6-7-13(14(19)8-12)16-22-23-17(24(16)20)26-10-15(25)21-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 414.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 2588190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).