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

C23H28N4OS — CID 46418624

IUPACN-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N4OS/c1-17-6-12-20(13-7-17)27-16-24-25-22(27)29-15-21(28)26(5)14-18-8-10-19(11-9-18)23(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyWWFOMKFPVBTWKS-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.62
Rot. Bonds6

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

N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46418624) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46418624
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N4OS/c1-17-6-12-20(13-7-17)27-16-24-25-22(27)29-15-21(28)26(5)14-18-8-10-19(11-9-18)23(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyWWFOMKFPVBTWKS-UHFFFAOYSA-N
XLogP4.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 37483335
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 46546350
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164843
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 78844371
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895269
N-[(3-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78766371
N-(1,1-diphenylethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56522677

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46418624) is N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WWFOMKFPVBTWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-6-12-20(13-7-17)27-16-24-25-22(27)29-15-21(28)26(5)14-18-8-10-19(11-9-18)23(2,3)4/h6-13,16H,14-15H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46418624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).