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

C17H25N5OS — CID 4217746

IUPACN-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H25N5OS/c1-5-13-6-8-14(9-7-13)10-19-22-12-18-21-16(22)24-11-15(23)20-17(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyIIPDXLZKISQMHM-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.59
Rot. Bonds7

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

N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4217746) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4217746
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H25N5OS/c1-5-13-6-8-14(9-7-13)10-19-22-12-18-21-16(22)24-11-15(23)20-17(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23)
InChIKeyIIPDXLZKISQMHM-UHFFFAOYSA-N
XLogP2.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410369
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4688103
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17395720
N-tert-Butyl-2-[4-(4-methyl-benzylamino)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645178
2-(4-Benzylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 653197
N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927
2-(4-methyl(1,2,4-triazol-3-ylthio))-N-benzylacetamide
CID 855554
N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017372
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2362783
N-(3-phenylpropyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2392214

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4217746) is N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IIPDXLZKISQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-5-13-6-8-14(9-7-13)10-19-22-12-18-21-16(22)24-11-15(23)20-17(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 347.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[(4-ethylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4217746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).