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

C10H15F3N4 — CID 55226891

IUPAC4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCCn1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N4/c1-2-5-17-7-15-16-8(17)9(10(11,12)13)3-4-14-6-9/h7,14H,2-6H2,1H3
InChIKeyKDSFQJIEGIFHIG-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.48
Rot. Bonds3

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

4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 55226891) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID55226891
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCCn1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H15F3N4/c1-2-5-17-7-15-16-8(17)9(10(11,12)13)3-4-14-6-9/h7,14H,2-6H2,1H3
InChIKeyKDSFQJIEGIFHIG-UHFFFAOYSA-N
XLogP1.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 55226891) is 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is CCCn1cnnc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is KDSFQJIEGIFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-2-5-17-7-15-16-8(17)9(10(11,12)13)3-4-14-6-9/h7,14H,2-6H2,1H3.
What are the key properties of 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 248.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 55226891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).