2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

C23H26Cl2N4O2S — CID 17306793

IUPAC2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C
InChIInChI=1S/C23H26Cl2N4O2S/c1-14(31-16-11-9-15(10-12-16)23(2,3)4)21-27-28-22(29(21)5)32-13-19(30)26-18-8-6-7-17(24)20(18)25/h6-12,14H,13H2,1-5H3,(H,26,30)
InChIKeyABIPALXIZHHFCW-UHFFFAOYSA-N
MW493.46 g/mol
LogP6.29
Rot. Bonds7

About 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 17306793) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
PubChem CID17306793
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C
InChIInChI=1S/C23H26Cl2N4O2S/c1-14(31-16-11-9-15(10-12-16)23(2,3)4)21-27-28-22(29(21)5)32-13-19(30)26-18-8-6-7-17(24)20(18)25/h6-12,14H,13H2,1-5H3,(H,26,30)
InChIKeyABIPALXIZHHFCW-UHFFFAOYSA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51529190
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19639427
2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 29039513
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17266224
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 19639462
N-(3-acetylphenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639440
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262325
N-(2-chlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306214
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306722
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17379444
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354998
N-(2,3-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640120

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (CID 17306793) is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is CC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C.
What is the InChIKey of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is ABIPALXIZHHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-14(31-16-11-9-15(10-12-16)23(2,3)4)21-27-28-22(29(21)5)32-13-19(30)26-18-8-6-7-17(24)20(18)25/h6-12,14H,13H2,1-5H3,(H,26,30).
What are the key properties of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 493.46 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 17306793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).