2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C14H16Cl3N5OS — CID 78843173

IUPAC2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1N
InChIInChI=1S/C14H16Cl3N5OS/c1-2-3-4-11-20-21-14(22(11)18)24-7-12(23)19-13-9(16)5-8(15)6-10(13)17/h5-6H,2-4,7,18H2,1H3,(H,19,23)
InChIKeyCUOYMTGSOAETIA-UHFFFAOYSA-N
MW408.74 g/mol
LogP4.03
Rot. Bonds7

About 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 78843173) has the molecular formula C14H16Cl3N5OS and a molecular weight of 408.74 g/mol. Its IUPAC name is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID78843173
Molecular FormulaC14H16Cl3N5OS
Molecular Weight408.74 g/mol
Exact Mass407.01
IUPAC Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1N
InChIInChI=1S/C14H16Cl3N5OS/c1-2-3-4-11-20-21-14(22(11)18)24-7-12(23)19-13-9(16)5-8(15)6-10(13)17/h5-6H,2-4,7,18H2,1H3,(H,19,23)
InChIKeyCUOYMTGSOAETIA-UHFFFAOYSA-N
XLogP4.03
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide with MolForge

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Related Compounds

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3605691
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 78843173) is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is CCCCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1N.
What is the InChIKey of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is CUOYMTGSOAETIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N5OS/c1-2-3-4-11-20-21-14(22(11)18)24-7-12(23)19-13-9(16)5-8(15)6-10(13)17/h5-6H,2-4,7,18H2,1H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 408.74 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 78843173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).