1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol

C14H17FN4O — CID 126802737

IUPAC1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(Cn2ccnn2)CCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17FN4O/c15-13-3-1-2-12(8-13)9-18-6-4-14(20,10-18)11-19-7-5-16-17-19/h1-3,5,7-8,20H,4,6,9-11H2
InChIKeyAFRXBIJLIHXGGP-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.05
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol

1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 126802737) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol
PubChem CID126802737
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(Cn2ccnn2)CCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17FN4O/c15-13-3-1-2-12(8-13)9-18-6-4-14(20,10-18)11-19-7-5-16-17-19/h1-3,5,7-8,20H,4,6,9-11H2
InChIKeyAFRXBIJLIHXGGP-UHFFFAOYSA-N
XLogP1.05
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(2,6-difluorophenyl)methyl]-2-(triazol-1-ylmethyl)morpholine
CID 164636772
5-fluoro-2-{3-hydroxy-3-[(1H-1,2,3-triazol-1-yl)methyl]pyrrolidin-1-yl}benzonitrile
CID 137844444
3-fluoro-4-{3-hydroxy-3-[(1H-1,2,3-triazol-1-yl)methyl]pyrrolidin-1-yl}benzonitrile
CID 137846162
1-[(2-Fluorophenyl)methyl]triazole
CID 12811462
1-(3-fluorobenzyl)-1H-1,2,3-triazole
CID 12811470
1-[(4-Fluorophenyl)methyl]triazole
CID 23338209
3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine
CID 44540612
1-[[3,5-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
CID 170647833
(3S)-1-({1-[1-(2,5-difluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)-3-pyrrolidinol bis(trifluoroacetate) (salt)
CID 29218092
N-[(4-fluorophenyl)methyl]-N-methyl-2-(triazol-1-yl)ethanamine
CID 91651235
1-Benzyl-4-fluorotriazole
CID 102109152
5-(2,5-Difluorophenyl)-1-[(3-methyltriazol-4-yl)methyl]pyrrolidin-3-ol
CID 109939377

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol (CID 126802737) is 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol is OC1(Cn2ccnn2)CCN(Cc2cccc(F)c2)C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is AFRXBIJLIHXGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-13-3-1-2-12(8-13)9-18-6-4-14(20,10-18)11-19-7-5-16-17-19/h1-3,5,7-8,20H,4,6,9-11H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol?
1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 276.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(triazol-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 126802737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).