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

C21H25N5OS — CID 1456294

IUPACN-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccccn2)cc1
InChIInChI=1S/C21H25N5OS/c1-5-15-9-11-16(12-10-15)26-19(17-8-6-7-13-22-17)24-25-20(26)28-14-18(27)23-21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,27)
InChIKeyHTNBVFRJWMAXLX-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.90
Rot. Bonds6

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

N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1456294) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1456294
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccccn2)cc1
InChIInChI=1S/C21H25N5OS/c1-5-15-9-11-16(12-10-15)26-19(17-8-6-7-13-22-17)24-25-20(26)28-14-18(27)23-21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,27)
InChIKeyHTNBVFRJWMAXLX-UHFFFAOYSA-N
XLogP3.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43813064
2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43813067
N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456240
N-tert-butyl-2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456270
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
CID 71005956
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456344
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[4-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 2033561
N-(4-ethylphenyl)-2-[(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7579940
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 1456347

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1456294) is N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2ccccn2)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HTNBVFRJWMAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-5-15-9-11-16(12-10-15)26-19(17-8-6-7-13-22-17)24-25-20(26)28-14-18(27)23-21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,27).
What are the key properties of N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(4-ethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1456294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).