2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

C15H21N5OS — CID 653197

IUPAC2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1
InChIInChI=1S/C15H21N5OS/c1-15(2,3)18-13(21)10-22-14-19-16-11-20(14)17-9-12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3,(H,18,21)
InChIKeyHTYMZKCBFICSDS-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.03
Rot. Bonds6

About 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 653197) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID653197
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1
InChIInChI=1S/C15H21N5OS/c1-15(2,3)18-13(21)10-22-14-19-16-11-20(14)17-9-12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3,(H,18,21)
InChIKeyHTYMZKCBFICSDS-UHFFFAOYSA-N
XLogP2.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-[3-(trifluoromethyl)benzyl]acetamide
CID 582245
N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2363010
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylacetamide
CID 2375395
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 653197) is 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nncn1NCc1ccccc1.
What is the InChIKey of 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is HTYMZKCBFICSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-15(2,3)18-13(21)10-22-14-19-16-11-20(14)17-9-12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3,(H,18,21).
What are the key properties of 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 319.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylamino)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).