1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C19H20N6O3S2 — CID 55848573

IUPAC1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O3S2/c26-17(6-7-24-18(20-21-19(24)29)16-5-2-12-30-16)23-10-8-22(9-11-23)14-3-1-4-15(13-14)25(27)28/h1-5,12-13H,6-11H2,(H,21,29)
InChIKeyBLOFROMSGDOKIK-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 55848573) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID55848573
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O3S2/c26-17(6-7-24-18(20-21-19(24)29)16-5-2-12-30-16)23-10-8-22(9-11-23)14-3-1-4-15(13-14)25(27)28/h1-5,12-13H,6-11H2,(H,21,29)
InChIKeyBLOFROMSGDOKIK-UHFFFAOYSA-N
XLogP3.32
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16574369
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
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 134044577
N-(5-pyrrolidin-1-yl-2-pyridinyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 32949771
3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 24514739
4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
7-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119858319
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 87042201
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 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) is 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is BLOFROMSGDOKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c26-17(6-7-24-18(20-21-19(24)29)16-5-2-12-30-16)23-10-8-22(9-11-23)14-3-1-4-15(13-14)25(27)28/h1-5,12-13H,6-11H2,(H,21,29).
What are the key properties of 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 444.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 55848573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).