1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol

C14H17FN4O — CID 146139052

IUPAC1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol
SMILESOC(CN1CCC[C@H]1c1ncn[nH]1)c1ccccc1F
InChIInChI=1S/C14H17FN4O/c15-11-5-2-1-4-10(11)13(20)8-19-7-3-6-12(19)14-16-9-17-18-14/h1-2,4-5,9,12-13,20H,3,6-8H2,(H,16,17,18)/t12-,13?/m0/s1
InChIKeyQMSAQPSKDPNPPE-UEWDXFNNSA-N
MW276.31 g/mol
LogP1.81
Rot. Bonds4

About 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol

1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol (PubChem CID 146139052) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol
PubChem CID146139052
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol
SMILESOC(CN1CCC[C@H]1c1ncn[nH]1)c1ccccc1F
InChIInChI=1S/C14H17FN4O/c15-11-5-2-1-4-10(11)13(20)8-19-7-3-6-12(19)14-16-9-17-18-14/h1-2,4-5,9,12-13,20H,3,6-8H2,(H,16,17,18)/t12-,13?/m0/s1
InChIKeyQMSAQPSKDPNPPE-UEWDXFNNSA-N
XLogP1.81
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(2,6-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128994066
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CID 129477556
(1R)-1-(2-fluorophenyl)-2-[(2R)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95750977
(1S)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)ethanol
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1-(2-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol?
The IUPAC name of 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol (CID 146139052) is 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol is OC(CN1CCC[C@H]1c1ncn[nH]1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol?
The InChIKey is QMSAQPSKDPNPPE-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-11-5-2-1-4-10(11)13(20)8-19-7-3-6-12(19)14-16-9-17-18-14/h1-2,4-5,9,12-13,20H,3,6-8H2,(H,16,17,18)/t12-,13?/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol?
1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol has a molecular weight of 276.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 146139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).