N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25ClN4OS — CID 46542441

IUPACN-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H25ClN4OS/c1-4-16-7-5-6-8-19(16)27-14-24-26-22(27)29-13-20(28)25-21(15(2)3)17-9-11-18(23)12-10-17/h5-12,14-15,21H,4,13H2,1-3H3,(H,25,28)
InChIKeyPFQKIGHRYROREY-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.09
Rot. Bonds8

About N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46542441) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46542441
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC NameN-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H25ClN4OS/c1-4-16-7-5-6-8-19(16)27-14-24-26-22(27)29-13-20(28)25-21(15(2)3)17-9-11-18(23)12-10-17/h5-12,14-15,21H,4,13H2,1-3H3,(H,25,28)
InChIKeyPFQKIGHRYROREY-UHFFFAOYSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345462
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46672571
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
N-[(1R)-1-cyclopropylethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670121
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 40670109
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
N-[3-[[2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 39678070

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46542441) is N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)NC(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PFQKIGHRYROREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-4-16-7-5-6-8-19(16)27-14-24-26-22(27)29-13-20(28)25-21(15(2)3)17-9-11-18(23)12-10-17/h5-12,14-15,21H,4,13H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.99 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46542441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).