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

C19H28F3N7S — CID 11476280

IUPAC2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCn1cnnc1SCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H28F3N7S/c1-18(2,3)16-24-14(19(20,21)22)12-15(25-16)29-9-7-28(8-10-29)6-5-11-30-17-26-23-13-27(17)4/h12-13H,5-11H2,1-4H3
InChIKeyBDADZFHZAGFLOY-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.23
Rot. Bonds6

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

2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 11476280) has the molecular formula C19H28F3N7S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID11476280
Molecular FormulaC19H28F3N7S
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCn1cnnc1SCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H28F3N7S/c1-18(2,3)16-24-14(19(20,21)22)12-15(25-16)29-9-7-28(8-10-29)6-5-11-30-17-26-23-13-27(17)4/h12-13H,5-11H2,1-4H3
InChIKeyBDADZFHZAGFLOY-UHFFFAOYSA-N
XLogP3.23
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 11476280) is 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is Cn1cnnc1SCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is BDADZFHZAGFLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N7S/c1-18(2,3)16-24-14(19(20,21)22)12-15(25-16)29-9-7-28(8-10-29)6-5-11-30-17-26-23-13-27(17)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 443.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11476280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).