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

C21H24N4O2S — CID 24649349

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CSc2n[nH]c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-9-11-15(12-10-14)27-17-8-6-5-7-16(17)22-18(26)13-28-20-23-19(24-25-20)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyOAOGNPCIDIYKDR-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.93
Rot. Bonds6

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

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (PubChem CID 24649349) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
PubChem CID24649349
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CSc2n[nH]c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14-9-11-15(12-10-14)27-17-8-6-5-7-16(17)22-18(26)13-28-20-23-19(24-25-20)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyOAOGNPCIDIYKDR-UHFFFAOYSA-N
XLogP4.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-phenoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2525689
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
N-[4-[[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 24649306
2-(4-fluorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24681386
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 16587969
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
2-(4-chlorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 7925670
N-(2-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914421
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 18266518
N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 38507615
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (CID 24649349) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is Cc1ccc(Oc2ccccc2NC(=O)CSc2n[nH]c(C(C)(C)C)n2)cc1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The InChIKey is OAOGNPCIDIYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-9-11-15(12-10-14)27-17-8-6-5-7-16(17)22-18(26)13-28-20-23-19(24-25-20)21(2,3)4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 24649349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).