1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

C20H22ClN5O2S2 — CID 27847472

IUPAC1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN5O2S2/c21-15-3-5-16(6-4-15)28-12-11-24-7-9-25(10-8-24)18(27)14-26-19(22-23-20(26)29)17-2-1-13-30-17/h1-6,13H,7-12,14H2,(H,23,29)
InChIKeyBLAMISSJYJJZEV-UHFFFAOYSA-N
MW464.02 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 27847472) has the molecular formula C20H22ClN5O2S2 and a molecular weight of 464.02 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID27847472
Molecular FormulaC20H22ClN5O2S2
Molecular Weight464.02 g/mol
Exact Mass463.09
IUPAC Name1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN5O2S2/c21-15-3-5-16(6-4-15)28-12-11-24-7-9-25(10-8-24)18(27)14-26-19(22-23-20(26)29)17-2-1-13-30-17/h1-6,13H,7-12,14H2,(H,23,29)
InChIKeyBLAMISSJYJJZEV-UHFFFAOYSA-N
XLogP3.55
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.02
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 134044577
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 43016805
N-butyl-2-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 18272547
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18119310
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 43017400
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 25475346
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60573335
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 30007560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (CID 27847472) is 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone is O=C(Cn1c(-c2cccs2)n[nH]c1=S)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is BLAMISSJYJJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S2/c21-15-3-5-16(6-4-15)28-12-11-24-7-9-25(10-8-24)18(27)14-26-19(22-23-20(26)29)17-2-1-13-30-17/h1-6,13H,7-12,14H2,(H,23,29).
What are the key properties of 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 464.02 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 27847472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).