2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

C24H27N5O2S — CID 42984860

IUPAC2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)17-11-9-16(10-12-17)21-27-28-23(29(21)19-7-5-4-6-8-19)32-15-20(30)26-22(31)25-18-13-14-18/h4-12,18H,13-15H2,1-3H3,(H2,25,26,30,31)
InChIKeyIWSBAUDENCMTEN-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.31
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 42984860) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
PubChem CID42984860
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)17-11-9-16(10-12-17)21-27-28-23(29(21)19-7-5-4-6-8-19)32-15-20(30)26-22(31)25-18-13-14-18/h4-12,18H,13-15H2,1-3H3,(H2,25,26,30,31)
InChIKeyIWSBAUDENCMTEN-UHFFFAOYSA-N
XLogP4.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 40552030
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984857
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
N-[1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-3-yl]acetamide
CID 60514802
N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4793010
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3698902
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
ethyl 4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 43004410
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3944007

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (CID 42984860) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The InChIKey is IWSBAUDENCMTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-24(2,3)17-11-9-16(10-12-17)21-27-28-23(29(21)19-7-5-4-6-8-19)32-15-20(30)26-22(31)25-18-13-14-18/h4-12,18H,13-15H2,1-3H3,(H2,25,26,30,31).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 42984860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).