N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H22N4OS2 — CID 2411396

IUPACN-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C15H22N4OS2/c1-5-19-12(9-11-7-6-8-21-11)17-18-14(19)22-10-13(20)16-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,20)
InChIKeyORIXPJHVBXPIBM-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.96
Rot. Bonds6

About N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2411396) has the molecular formula C15H22N4OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2411396
Molecular FormulaC15H22N4OS2
Molecular Weight338.50 g/mol
Exact Mass338.12
IUPAC NameN-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C15H22N4OS2/c1-5-19-12(9-11-7-6-8-21-11)17-18-14(19)22-10-13(20)16-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,20)
InChIKeyORIXPJHVBXPIBM-UHFFFAOYSA-N
XLogP2.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1007772
N,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401842
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2555145
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2623466
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4815174
2-[[4-cyclopropyl-5-(2-thenyl)-1,2,4-triazol-3-yl]thio]-N-(1,1-diketothiolan-3-yl)propionamide
CID 16326780
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 860474
N-Cyclopentyl-2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1155238
N-cyclopropyl-2-[4-ethyl-5-(2-thienylmethyl)(1,2,4-triazol-3-ylthio)]acetamide
CID 6466043
N-cyclopropyl-2-{[4-ethyl-5-(5-methylthiophen-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6468067
N-cyclopropyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468272

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2411396) is N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ORIXPJHVBXPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS2/c1-5-19-12(9-11-7-6-8-21-11)17-18-14(19)22-10-13(20)16-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,20).
What are the key properties of N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 338.50 g/mol, XLogP of 2.96, 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-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2411396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).