N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide

C14H21F3N6OS — CID 9282120

About N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 9282120) has the molecular formula C14H21F3N6OS and a molecular weight of 378.42 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 9282120
• Molecular Formula: C14H21F3N6OS
• Molecular Weight: 378.42 g/mol
• Exact Mass: 378.14
• IUPAC Name: N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
• SMILES: Cn1c(C(F)(F)F)nn(CN2CCN(CC(=O)NC3CC3)CC2)c1=S
• InChI: InChI=1S/C14H21F3N6OS/c1-20-12(14(15,16)17)19-23(13(20)25)9-22-6-4-21(5-7-22)8-11(24)18-10-2-3-10/h10H,2-9H2,1H3,(H,18,24)
• InChIKey: ILUJPFJVEXFVPN-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 58.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.42
LogP ≤ 5	0.82
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 N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide (CID 9282120) is N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide is Cn1c(C(F)(F)F)nn(CN2CCN(CC(=O)NC3CC3)CC2)c1=S.

What is the InChIKey of N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide?

The InChIKey is ILUJPFJVEXFVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6OS/c1-20-12(14(15,16)17)19-23(13(20)25)9-22-6-4-21(5-7-22)8-11(24)18-10-2-3-10/h10H,2-9H2,1H3,(H,18,24).

What are the key properties of N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide?

N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 378.42 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9282120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).