2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide

C20H25N5O3S — CID 8581544

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2N)cc1
InChIInChI=1S/C20H25N5O3S/c1-20(2,3)14-6-8-15(9-7-14)27-12-10-22-17(26)13-29-19-24-23-18(25(19)21)16-5-4-11-28-16/h4-9,11H,10,12-13,21H2,1-3H3,(H,22,26)
InChIKeyCAXULTZKBBGIGU-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.84
Rot. Bonds8

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide (PubChem CID 8581544) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
PubChem CID8581544
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2N)cc1
InChIInChI=1S/C20H25N5O3S/c1-20(2,3)14-6-8-15(9-7-14)27-12-10-22-17(26)13-29-19-24-23-18(25(19)21)16-5-4-11-28-16/h4-9,11H,10,12-13,21H2,1-3H3,(H,22,26)
InChIKeyCAXULTZKBBGIGU-UHFFFAOYSA-N
XLogP2.84
TPSA108.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
2-[3-(furan-2-yl)-5-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31027284
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581541
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7561837
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2468860
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 18291427
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 29442777

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide (CID 8581544) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide is CC(C)(C)c1ccc(OCCNC(=O)CSc2nnc(-c3ccco3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide?
The InChIKey is CAXULTZKBBGIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-20(2,3)14-6-8-15(9-7-14)27-12-10-22-17(26)13-29-19-24-23-18(25(19)21)16-5-4-11-28-16/h4-9,11H,10,12-13,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-tert-butylphenoxy)ethyl]acetamide is sourced from PubChem (CID 8581544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).