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

C18H20ClN5OS3 — CID 43017400

About 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

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 (PubChem CID 43017400) has the molecular formula C18H20ClN5OS3 and a molecular weight of 454.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 43017400
• Molecular Formula: C18H20ClN5OS3
• Molecular Weight: 454.05 g/mol
• Exact Mass: 453.05
• IUPAC Name: 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
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCN(Cc2ccc(Cl)s2)CC1
• InChI: InChI=1S/C18H20ClN5OS3/c19-15-4-3-13(28-15)12-22-7-9-23(10-8-22)16(25)5-6-24-17(20-21-18(24)26)14-2-1-11-27-14/h1-4,11H,5-10,12H2,(H,21,26)
• InChIKey: FWLGUIZRUZCHOT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 57.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.05
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCN(Cc2ccc(Cl)s2)CC1.

What is the InChIKey of 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?

The InChIKey is FWLGUIZRUZCHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS3/c19-15-4-3-13(28-15)12-22-7-9-23(10-8-22)16(25)5-6-24-17(20-21-18(24)26)14-2-1-11-27-14/h1-4,11H,5-10,12H2,(H,21,26).

What are the key properties of 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?

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 has a molecular weight of 454.05 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 43017400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).