N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28N4O2S — CID 19632357

IUPACN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C23H28N4O2S/c1-15(2)18-9-11-19(12-10-18)29-13-20-25-26-23(27(20)5)30-14-21(28)24-22-16(3)7-6-8-17(22)4/h6-12,15H,13-14H2,1-5H3,(H,24,28)
InChIKeyCRCSPRTXEHJDQM-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.87
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19632357) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19632357
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C23H28N4O2S/c1-15(2)18-9-11-19(12-10-18)29-13-20-25-26-23(27(20)5)30-14-21(28)24-22-16(3)7-6-8-17(22)4/h6-12,15H,13-14H2,1-5H3,(H,24,28)
InChIKeyCRCSPRTXEHJDQM-UHFFFAOYSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305580
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126164867
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126346617
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1294749
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17305090
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857032
N-cyclohexyl-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17380733
propyl 3-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126351151

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19632357) is N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CRCSPRTXEHJDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-15(2)18-9-11-19(12-10-18)29-13-20-25-26-23(27(20)5)30-14-21(28)24-22-16(3)7-6-8-17(22)4/h6-12,15H,13-14H2,1-5H3,(H,24,28).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19632357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).