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

C10H15F3N4 — CID 63708546

IUPAC4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCC(C)n1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N4/c1-7(2)17-6-15-16-8(17)9(10(11,12)13)3-4-14-5-9/h6-7,14H,3-5H2,1-2H3
InChIKeyOODBKOVSDVFFIO-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.65
Rot. Bonds2

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

4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63708546) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63708546
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCC(C)n1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N4/c1-7(2)17-6-15-16-8(17)9(10(11,12)13)3-4-14-5-9/h6-7,14H,3-5H2,1-2H3
InChIKeyOODBKOVSDVFFIO-UHFFFAOYSA-N
XLogP1.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63708546) is 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is CC(C)n1cnnc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is OODBKOVSDVFFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-7(2)17-6-15-16-8(17)9(10(11,12)13)3-4-14-5-9/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 248.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63708546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).