3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

C12H19F3N4 — CID 55227069

IUPAC3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H19F3N4/c1-10(2,3)8-17-9(19(4)18-8)11(12(13,14)15)5-6-16-7-11/h16H,5-7H2,1-4H3
InChIKeyPSXSZUIMTHIRTG-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.91
Rot. Bonds1

About 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 55227069) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID55227069
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H19F3N4/c1-10(2,3)8-17-9(19(4)18-8)11(12(13,14)15)5-6-16-7-11/h16H,5-7H2,1-4H3
InChIKeyPSXSZUIMTHIRTG-UHFFFAOYSA-N
XLogP1.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 55227069) is 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is Cn1nc(C(C)(C)C)nc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is PSXSZUIMTHIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-10(2,3)8-17-9(19(4)18-8)11(12(13,14)15)5-6-16-7-11/h16H,5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 276.31 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 55227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).