4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C23H26N4O2S — CID 7625638

IUPAC4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCCn1c(SCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-5-27-20(16-9-7-6-8-10-16)25-26-22(27)30-15-19(28)24-21(29)17-11-13-18(14-12-17)23(2,3)4/h6-14H,5,15H2,1-4H3,(H,24,28,29)
InChIKeyVCDIHJQBLYKUKJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.31
Rot. Bonds6

About 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 7625638) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID7625638
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCCn1c(SCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-5-27-20(16-9-7-6-8-10-16)25-26-22(27)30-15-19(28)24-21(29)17-11-13-18(14-12-17)23(2,3)4/h6-14H,5,15H2,1-4H3,(H,24,28,29)
InChIKeyVCDIHJQBLYKUKJ-UHFFFAOYSA-N
XLogP4.31
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 51140495
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3773816
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 40705514
N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279121
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135558920
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6372520

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 7625638) is 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is CCn1c(SCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is VCDIHJQBLYKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-5-27-20(16-9-7-6-8-10-16)25-26-22(27)30-15-19(28)24-21(29)17-11-13-18(14-12-17)23(2,3)4/h6-14H,5,15H2,1-4H3,(H,24,28,29).
What are the key properties of 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 422.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 7625638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).