N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H28N4OS — CID 3923422

IUPACN-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n[nH]2)cc1
InChIInChI=1S/C23H28N4OS/c1-5-17-11-13-19(14-12-17)21-24-22(26-25-21)29-16-20(28)27(23(2,3)4)15-18-9-7-6-8-10-18/h6-14H,5,15-16H2,1-4H3,(H,24,25,26)
InChIKeyGFNGDOZPHDAPFY-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.95
Rot. Bonds7

About N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3923422) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3923422
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n[nH]2)cc1
InChIInChI=1S/C23H28N4OS/c1-5-17-11-13-19(14-12-17)21-24-22(26-25-21)29-16-20(28)27(23(2,3)4)15-18-9-7-6-8-10-18/h6-14H,5,15-16H2,1-4H3,(H,24,25,26)
InChIKeyGFNGDOZPHDAPFY-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2083176
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7538454
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738934
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 8884900
N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6408935
N-benzyl-N-propan-2-yl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825353
N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
2-[ethyl-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 17445468
N-(2-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914421
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3923422) is N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)n[nH]2)cc1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GFNGDOZPHDAPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-17-11-13-19(14-12-17)21-24-22(26-25-21)29-16-20(28)27(23(2,3)4)15-18-9-7-6-8-10-18/h6-14H,5,15-16H2,1-4H3,(H,24,25,26).
What are the key properties of N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3923422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).