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

C11H17F3N4 — CID 63709086

IUPAC4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N4/c1-8(2)5-18-7-16-17-9(18)10(11(12,13)14)3-4-15-6-10/h7-8,15H,3-6H2,1-2H3
InChIKeyKHFZJDZJJQUUIX-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.73
Rot. Bonds3

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

4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63709086) has the molecular formula C11H17F3N4 and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63709086
Molecular FormulaC11H17F3N4
Molecular Weight262.28 g/mol
Exact Mass262.14
IUPAC Name4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N4/c1-8(2)5-18-7-16-17-9(18)10(11(12,13)14)3-4-15-6-10/h7-8,15H,3-6H2,1-2H3
InChIKeyKHFZJDZJJQUUIX-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63709086) is 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is CC(C)Cn1cnnc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is KHFZJDZJJQUUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4/c1-8(2)5-18-7-16-17-9(18)10(11(12,13)14)3-4-15-6-10/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 262.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63709086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).