5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine

C21H31F3N8S — CID 69113402

About 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine

5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine (PubChem CID 69113402) has the molecular formula C21H31F3N8S and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine
• PubChem CID: 69113402
• Molecular Formula: C21H31F3N8S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.23
• IUPAC Name: 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine
• SMILES: CC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CSc1nnc(N)n1C
• InChI: InChI=1S/C21H31F3N8S/c1-14(13-33-19-29-28-18(25)30(19)5)6-7-31-8-10-32(11-9-31)16-12-15(21(22,23)24)26-17(27-16)20(2,3)4/h6,12H,7-11,13H2,1-5H3,(H2,25,28)
• InChIKey: CMZFMPUNXTUOGU-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine?

The IUPAC name of 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine (CID 69113402) is 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine is CC(=CCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1)CSc1nnc(N)n1C.

What is the InChIKey of 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine?

The InChIKey is CMZFMPUNXTUOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N8S/c1-14(13-33-19-29-28-18(25)30(19)5)6-7-31-8-10-32(11-9-31)16-12-15(21(22,23)24)26-17(27-16)20(2,3)4/h6,12H,7-11,13H2,1-5H3,(H2,25,28).

What are the key properties of 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine?

5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 484.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbut-2-enyl]sulfanyl-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 69113402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).