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

C21H22Cl2N4OS — CID 3911604

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22Cl2N4OS/c1-21(2,3)14-7-5-13(6-8-14)19-25-26-20(27(19)4)29-12-18(28)24-15-9-10-16(22)17(23)11-15/h5-11H,12H2,1-4H3,(H,24,28)
InChIKeyNAMABJSELLQDDL-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.82
Rot. Bonds5

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

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 3911604) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID3911604
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22Cl2N4OS/c1-21(2,3)14-7-5-13(6-8-14)19-25-26-20(27(19)4)29-12-18(28)24-15-9-10-16(22)17(23)11-15/h5-11H,12H2,1-4H3,(H,24,28)
InChIKeyNAMABJSELLQDDL-UHFFFAOYSA-N
XLogP5.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3388593
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2045904
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
CID 2482052
4-[[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31189964
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2485543
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27339284
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2193020
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 3911604) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is NAMABJSELLQDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-21(2,3)14-7-5-13(6-8-14)19-25-26-20(27(19)4)29-12-18(28)24-15-9-10-16(22)17(23)11-15/h5-11H,12H2,1-4H3,(H,24,28).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 449.41 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 3911604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).