(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C13H21F3N4O — CID 131930226

IUPAC(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCCCCCc1nc([C@@H]2C[C@@H](O)CN2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-2-3-4-5-11-18-12(10-6-9(21)7-17-10)20(19-11)8-13(14,15)16/h9-10,17,21H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeySDZIJCCUNXIOEW-ZJUUUORDSA-N
MW306.33 g/mol
LogP1.97
Rot. Bonds6

About (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 131930226) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID131930226
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCCCCCc1nc([C@@H]2C[C@@H](O)CN2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4O/c1-2-3-4-5-11-18-12(10-6-9(21)7-17-10)20(19-11)8-13(14,15)16/h9-10,17,21H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeySDZIJCCUNXIOEW-ZJUUUORDSA-N
XLogP1.97
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol
CID 72896473
5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]pyrrolidin-3-ol
CID 66055778
1,1-Difluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 105645152
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119153970
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153971
1-Ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153975
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154621
2-Methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154622
1-Ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154626
3-[2-(5-Amino-1-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 136541311
3-(4-Methoxypyrrolidin-2-yl)-4,5-dimethyl-4h-1,2,4-triazole
CID 61351797
4-Ethyl-3-(4-methoxypyrrolidin-2-yl)-5-methyl-1,2,4-triazole
CID 61377045

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 131930226) is (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is CCCCCc1nc([C@@H]2C[C@@H](O)CN2)n(CC(F)(F)F)n1.
What is the InChIKey of (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is SDZIJCCUNXIOEW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-2-3-4-5-11-18-12(10-6-9(21)7-17-10)20(19-11)8-13(14,15)16/h9-10,17,21H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 306.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[5-pentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 131930226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).