3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

C15H17F3N4 — CID 72902250

IUPAC3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1)N1CCCC1
InChIInChI=1S/C15H17F3N4/c1-10(22-8-2-3-9-22)11-4-6-12(7-5-11)13-19-14(21-20-13)15(16,17)18/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyQQZGGENJRJBFRD-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.65
Rot. Bonds3

About 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 72902250) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID72902250
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1)N1CCCC1
InChIInChI=1S/C15H17F3N4/c1-10(22-8-2-3-9-22)11-4-6-12(7-5-11)13-19-14(21-20-13)15(16,17)18/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyQQZGGENJRJBFRD-UHFFFAOYSA-N
XLogP3.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 66487057
5-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-2H-tetrazole
CID 122558610
5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 126453075
3-(3,4-dichlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 71374173
5-[5-[4-(1-piperidin-1-ylethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-amine
CID 162625372
5-cyclopropyl-1-methyl-3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
CID 165417972
4-[(1S)-1-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]morpholine
CID 125445772
3-methyl-5-[4-[(1R)-1-piperidin-1-ylethyl]phenyl]-1H-pyridazin-6-one
CID 97436737
3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole
CID 126438753
1-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazole
CID 125436875
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 72902250) is 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1)N1CCCC1.
What is the InChIKey of 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is QQZGGENJRJBFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-10(22-8-2-3-9-22)11-4-6-12(7-5-11)13-19-14(21-20-13)15(16,17)18/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,21).
What are the key properties of 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 310.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 72902250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).