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

C10H15F3N4 — CID 55227068

IUPAC3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCc1nc(C2(C(F)(F)F)CCNC2)n(C)n1
InChIInChI=1S/C10H15F3N4/c1-3-7-15-8(17(2)16-7)9(10(11,12)13)4-5-14-6-9/h14H,3-6H2,1-2H3
InChIKeyXBBLFQLMQWDMFQ-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.17
Rot. Bonds2

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

3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 55227068) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID55227068
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCc1nc(C2(C(F)(F)F)CCNC2)n(C)n1
InChIInChI=1S/C10H15F3N4/c1-3-7-15-8(17(2)16-7)9(10(11,12)13)4-5-14-6-9/h14H,3-6H2,1-2H3
InChIKeyXBBLFQLMQWDMFQ-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 55227068) is 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is CCc1nc(C2(C(F)(F)F)CCNC2)n(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is XBBLFQLMQWDMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-3-7-15-8(17(2)16-7)9(10(11,12)13)4-5-14-6-9/h14H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 248.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 55227068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).