2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide

C17H24N4OS — CID 648175

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4OS/c1-5-21-14(11-13-9-7-6-8-10-13)19-20-16(21)23-12-15(22)18-17(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,18,22)
InChIKeyHWTSMTATHQCVGJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.90
Rot. Bonds6

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (PubChem CID 648175) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
PubChem CID648175
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24N4OS/c1-5-21-14(11-13-9-7-6-8-10-13)19-20-16(21)23-12-15(22)18-17(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,18,22)
InChIKeyHWTSMTATHQCVGJ-UHFFFAOYSA-N
XLogP2.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide (CID 648175) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
The InChIKey is HWTSMTATHQCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-5-21-14(11-13-9-7-6-8-10-13)19-20-16(21)23-12-15(22)18-17(2,3)4/h6-10H,5,11-12H2,1-4H3,(H,18,22).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide has a molecular weight of 332.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 648175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).