2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride

C21H33ClF3N7OS — CID 11642182

IUPAC2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride
SMILESCOCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.Cl
InChIInChI=1S/C21H32F3N7OS.ClH/c1-20(2,3)18-25-15(21(22,23)24)13-16(26-18)31-10-8-30(9-11-31)7-6-12-33-19-28-27-17(14-32-5)29(19)4;/h13H,6-12,14H2,1-5H3;1H
InChIKeyFMSPZJDFAGPJIE-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.79
Rot. Bonds8

About 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride

2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride (PubChem CID 11642182) has the molecular formula C21H33ClF3N7OS and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride
PubChem CID11642182
Molecular FormulaC21H33ClF3N7OS
Molecular Weight524.06 g/mol
Exact Mass523.21
IUPAC Name2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride
SMILESCOCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.Cl
InChIInChI=1S/C21H32F3N7OS.ClH/c1-20(2,3)18-25-15(21(22,23)24)13-16(26-18)31-10-8-30(9-11-31)7-6-12-33-19-28-27-17(14-32-5)29(19)4;/h13H,6-12,14H2,1-5H3;1H
InChIKeyFMSPZJDFAGPJIE-UHFFFAOYSA-N
XLogP3.79
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride?
The IUPAC name of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride (CID 11642182) is 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride is COCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.Cl.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride?
The InChIKey is FMSPZJDFAGPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N7OS.ClH/c1-20(2,3)18-25-15(21(22,23)24)13-16(26-18)31-10-8-30(9-11-31)7-6-12-33-19-28-27-17(14-32-5)29(19)4;/h13H,6-12,14H2,1-5H3;1H.
What are the key properties of 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride?
2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-[[5-(methoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine;hydrochloride is sourced from PubChem (CID 11642182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).