2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

C21H26N6O3S — CID 24648253

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)n1N
InChIInChI=1S/C21H26N6O3S/c1-16-18(7-13-29-16)20-23-24-21(27(20)22)31-15-19(28)26-10-8-25(9-11-26)12-14-30-17-5-3-2-4-6-17/h2-7,13H,8-12,14-15,22H2,1H3
InChIKeyKAAOFIFTGWKNLQ-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.88
Rot. Bonds8

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (PubChem CID 24648253) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
PubChem CID24648253
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESCc1occc1-c1nnc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)n1N
InChIInChI=1S/C21H26N6O3S/c1-16-18(7-13-29-16)20-23-24-21(27(20)22)31-15-19(28)26-10-8-25(9-11-26)12-14-30-17-5-3-2-4-6-17/h2-7,13H,8-12,14-15,22H2,1H3
InChIKeyKAAOFIFTGWKNLQ-UHFFFAOYSA-N
XLogP1.88
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17475779
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648255
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 652132
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3213575
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 654349
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7161417
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3213584
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 30758310

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (CID 24648253) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is Cc1occc1-c1nnc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is KAAOFIFTGWKNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-16-18(7-13-29-16)20-23-24-21(27(20)22)31-15-19(28)26-10-8-25(9-11-26)12-14-30-17-5-3-2-4-6-17/h2-7,13H,8-12,14-15,22H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 442.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24648253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).