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

C20H30F3N7S — CID 11328593

IUPAC2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H30F3N7S/c1-14-26-27-18(28(14)5)31-12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3
InChIKeyCSKKZFJBRLHEPU-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.53
Rot. Bonds6

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

2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 11328593) has the molecular formula C20H30F3N7S and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID11328593
Molecular FormulaC20H30F3N7S
Molecular Weight457.57 g/mol
Exact Mass457.22
IUPAC Name2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C
InChIInChI=1S/C20H30F3N7S/c1-14-26-27-18(28(14)5)31-12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3
InChIKeyCSKKZFJBRLHEPU-UHFFFAOYSA-N
XLogP3.53
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.53
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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Related Compounds

5-[(E)-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 9805363
5-{4-[4-(2-t-Butyl-6-trifluoromethyl-pyrimidin-4-yl)-piperazin-1-yl]-2-methyl-but-2-enylsulfanyl}-4-methyl-4h-[1,2,4]triazol-3-yl-amine
CID 69113402
2-tert-Butyl-4-{4-[3-(4-methyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperazin-1-yl}-6-tert-butyl-pyrimidine hydrochloride
CID 11670223
2,4-Dimethyl-6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 45869381
2-Tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11177775
2-Tert-butyl-4-(difluoromethyl)-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11247646
2-tert-Butyl-4-(4-(3-((4-methyl-5-methyl-4H-(1,2,4)triazol-3-yl)sulfanyl)propyl)piperazin-1-yl)-6-tert-butylpyrimidine
CID 11430732
2-Tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 11476280
2-tert-Butyl-4-{4-[3-(4-methyl-5-trifluoromethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperazin-1-yl}-6-cyclobutyl-pyrimidine
CID 11540556
2-Tert-butyl-4-(1-methylcyclopropyl)-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11547801
2-Tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 11569403
2-Tert-butyl-4-cyclopropyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11605458

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 11328593) is 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1nnc(SCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)n1C.
What is the InChIKey of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is CSKKZFJBRLHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N7S/c1-14-26-27-18(28(14)5)31-12-6-7-29-8-10-30(11-9-29)16-13-15(20(21,22)23)24-17(25-16)19(2,3)4/h13H,6-12H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine?
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 457.57 g/mol, XLogP of 3.53, 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 11328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).