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

C11H17F3N4 — CID 55226890

IUPAC3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCCn1c(C)nnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N4/c1-3-6-18-8(2)16-17-9(18)10(11(12,13)14)4-5-15-7-10/h15H,3-7H2,1-2H3
InChIKeySXFZYHGWZKWDKL-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.79
Rot. Bonds3

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

3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 55226890) has the molecular formula C11H17F3N4 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID55226890
Molecular FormulaC11H17F3N4
Molecular Weight262.28 g/mol
Exact Mass262.14
IUPAC Name3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCCCn1c(C)nnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N4/c1-3-6-18-8(2)16-17-9(18)10(11(12,13)14)4-5-15-7-10/h15H,3-7H2,1-2H3
InChIKeySXFZYHGWZKWDKL-UHFFFAOYSA-N
XLogP1.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 55226890) is 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is CCCn1c(C)nnc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is SXFZYHGWZKWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4/c1-3-6-18-8(2)16-17-9(18)10(11(12,13)14)4-5-15-7-10/h15H,3-7H2,1-2H3.
What are the key properties of 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 262.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 55226890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).