2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C21H23ClN4O2S — CID 29316954

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4O2S/c1-13(2)17-6-4-5-14(3)20(17)24-19(27)12-29-21-23-18(25-26-21)11-28-16-9-7-15(22)8-10-16/h4-10,13H,11-12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyKFYLAPWCTHUSLH-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.20
Rot. Bonds8

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

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 29316954) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID29316954
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN4O2S/c1-13(2)17-6-4-5-14(3)20(17)24-19(27)12-29-21-23-18(25-26-21)11-28-16-9-7-15(22)8-10-16/h4-10,13H,11-12H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyKFYLAPWCTHUSLH-UHFFFAOYSA-N
XLogP5.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7415946
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 55468496
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896522
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2338112
N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378871
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29316962
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 46693728
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378715
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 29316954) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is KFYLAPWCTHUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13(2)17-6-4-5-14(3)20(17)24-19(27)12-29-21-23-18(25-26-21)11-28-16-9-7-15(22)8-10-16/h4-10,13H,11-12H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 430.96 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 29316954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).