1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

C9H13F3N4 — CID 63709084

IUPAC1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCc1nc(C2(C(F)(F)F)CCNC2)n(C)n1
InChIInChI=1S/C9H13F3N4/c1-6-14-7(16(2)15-6)8(9(10,11)12)3-4-13-5-8/h13H,3-5H2,1-2H3
InChIKeyPXCUIXNRZURQJH-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.92
Rot. Bonds1

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

1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63709084) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63709084
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCc1nc(C2(C(F)(F)F)CCNC2)n(C)n1
InChIInChI=1S/C9H13F3N4/c1-6-14-7(16(2)15-6)8(9(10,11)12)3-4-13-5-8/h13H,3-5H2,1-2H3
InChIKeyPXCUIXNRZURQJH-UHFFFAOYSA-N
XLogP0.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63709084) is 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is Cc1nc(C2(C(F)(F)F)CCNC2)n(C)n1.
What is the InChIKey of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is PXCUIXNRZURQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-6-14-7(16(2)15-6)8(9(10,11)12)3-4-13-5-8/h13H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 234.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63709084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).