3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid

C14H15F3N4O2 — CID 175723069

IUPAC3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2n[nH]c(C3CCNC3)n2)cc1
InChIInChI=1S/C12H14N4.C2HF3O2/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-6-7-13-8-10;3-2(4,5)1(6)7/h1-5,10,13H,6-8H2,(H,14,15,16);(H,6,7)
InChIKeyISHAFWOQQXTIQZ-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.18
Rot. Bonds2

About 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid

3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid (PubChem CID 175723069) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
PubChem CID175723069
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2n[nH]c(C3CCNC3)n2)cc1
InChIInChI=1S/C12H14N4.C2HF3O2/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-6-7-13-8-10;3-2(4,5)1(6)7/h1-5,10,13H,6-8H2,(H,14,15,16);(H,6,7)
InChIKeyISHAFWOQQXTIQZ-UHFFFAOYSA-N
XLogP2.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)piperidine
CID 53192257
3-(3-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 12461538
3-Phenyl-5-[(pyrrolidin-3-YL)methyl]-4H-1,2,4-triazole
CID 65978999
5-Phenyl-3-(pyrrolidin-2-yl)-1H-1,2,4-triazole
CID 61354185
US11352339, Example 106
CID 130454380
US11352339, Example 113
CID 130454412
3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-N-propylpyrrolidine-1-carboxamide
CID 91914635
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 16677921
N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylpropanamide
CID 53008592
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-1-sulfonamide
CID 56789908
(3-Phenyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17609309
4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid
CID 21098307

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid (CID 175723069) is 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2n[nH]c(C3CCNC3)n2)cc1.
What is the InChIKey of 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
The InChIKey is ISHAFWOQQXTIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.C2HF3O2/c1-2-4-9(5-3-1)11-14-12(16-15-11)10-6-7-13-8-10;3-2(4,5)1(6)7/h1-5,10,13H,6-8H2,(H,14,15,16);(H,6,7).
What are the key properties of 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid?
3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid has a molecular weight of 328.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175723069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).