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

C18H18ClN5OS2 — CID 134044577

IUPAC1-[4-(2-chlorophenyl)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(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18ClN5OS2/c19-13-4-1-2-5-14(13)22-7-9-23(10-8-22)16(25)12-24-17(20-21-18(24)26)15-6-3-11-27-15/h1-6,11H,7-10,12H2,(H,21,26)
InChIKeyVJBRUTQUMHXIBB-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.67
Rot. Bonds4

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

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 134044577) has the molecular formula C18H18ClN5OS2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID134044577
Molecular FormulaC18H18ClN5OS2
Molecular Weight419.96 g/mol
Exact Mass419.06
IUPAC Name1-[4-(2-chlorophenyl)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(c2ccccc2Cl)CC1
InChIInChI=1S/C18H18ClN5OS2/c19-13-4-1-2-5-14(13)22-7-9-23(10-8-22)16(25)12-24-17(20-21-18(24)26)15-6-3-11-27-15/h1-6,11H,7-10,12H2,(H,21,26)
InChIKeyVJBRUTQUMHXIBB-UHFFFAOYSA-N
XLogP3.67
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
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
N-(3-ethylpent-1-yn-3-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18165966
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 55848573
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24551997
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)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-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (CID 134044577) is 1-[4-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is VJBRUTQUMHXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS2/c19-13-4-1-2-5-14(13)22-7-9-23(10-8-22)16(25)12-24-17(20-21-18(24)26)15-6-3-11-27-15/h1-6,11H,7-10,12H2,(H,21,26).
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 419.96 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 134044577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).