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

C14H17Cl2N5OS — CID 29178708

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1N
InChIInChI=1S/C14H17Cl2N5OS/c1-14(2,3)12-19-20-13(21(12)17)23-7-10(22)18-11-8(15)5-4-6-9(11)16/h4-6H,7,17H2,1-3H3,(H,18,22)
InChIKeySTWNQVMIFPBJGN-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.33
Rot. Bonds4

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

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 29178708) has the molecular formula C14H17Cl2N5OS and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
PubChem CID29178708
Molecular FormulaC14H17Cl2N5OS
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCC(C)(C)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1N
InChIInChI=1S/C14H17Cl2N5OS/c1-14(2,3)12-19-20-13(21(12)17)23-7-10(22)18-11-8(15)5-4-6-9(11)16/h4-6H,7,17H2,1-3H3,(H,18,22)
InChIKeySTWNQVMIFPBJGN-UHFFFAOYSA-N
XLogP3.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7876445
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7876500
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7876556
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7876526
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7590618
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7876426
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7876566
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7876516

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 29178708) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide is CC(C)(C)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is STWNQVMIFPBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5OS/c1-14(2,3)12-19-20-13(21(12)17)23-7-10(22)18-11-8(15)5-4-6-9(11)16/h4-6H,7,17H2,1-3H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 374.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 29178708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).