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

C8H11F3N4 — CID 63708719

IUPAC1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1ncnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H11F3N4/c1-15-6(13-5-14-15)7(8(9,10)11)2-3-12-4-7/h5,12H,2-4H2,1H3
InChIKeyDOISPXFIDCQANC-UHFFFAOYSA-N
MW220.20 g/mol
LogP0.61
Rot. Bonds1

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

1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63708719) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63708719
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1ncnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H11F3N4/c1-15-6(13-5-14-15)7(8(9,10)11)2-3-12-4-7/h5,12H,2-4H2,1H3
InChIKeyDOISPXFIDCQANC-UHFFFAOYSA-N
XLogP0.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63708719) is 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is Cn1ncnc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is DOISPXFIDCQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4/c1-15-6(13-5-14-15)7(8(9,10)11)2-3-12-4-7/h5,12H,2-4H2,1H3.
What are the key properties of 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 220.20 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63708719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).