(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol

C13H16FN3O2 — CID 107720517

IUPAC(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
SMILESCCn1ncnc1COc1ccc([C@H](C)O)c(F)c1
InChIInChI=1S/C13H16FN3O2/c1-3-17-13(15-8-16-17)7-19-10-4-5-11(9(2)18)12(14)6-10/h4-6,8-9,18H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyYYNYJNLQWNITES-VIFPVBQESA-N
MW265.29 g/mol
LogP2.07
Rot. Bonds5

About (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol

(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol (PubChem CID 107720517) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
PubChem CID107720517
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
SMILESCCn1ncnc1COc1ccc([C@H](C)O)c(F)c1
InChIInChI=1S/C13H16FN3O2/c1-3-17-13(15-8-16-17)7-19-10-4-5-11(9(2)18)12(14)6-10/h4-6,8-9,18H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyYYNYJNLQWNITES-VIFPVBQESA-N
XLogP2.07
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-allylphenoxy)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylethanamine
CID 46987913
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 71894675
1-([1,1'-biphenyl]-4-yloxy)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-propanol
CID 6457065
1-Methyl-5-[(4-phenylmethoxyphenoxy)methyl]-1,2,4-triazole
CID 72119365
3-[(4-Benzylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 75399249
5-[(5-Fluoro-2-methylphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 91651257
(R)-[4-[2-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 99843327
5-[(3-Fluoro-4-methylphenoxy)methyl]-1-methyl-1,2,4-triazole
CID 107171483
2-[5-[(1S)-cyclohex-3-en-1-yl]-3-[(4-fluorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
CID 129613082
3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1H-1,2,4-triazole
CID 131889183
2-[5-(2,4-dimethoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 131891375
1-[3-[(3-Fluorophenoxy)methyl]-5-(methoxymethyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 131909922

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol (CID 107720517) is (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol is CCn1ncnc1COc1ccc([C@H](C)O)c(F)c1.
What is the InChIKey of (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol?
The InChIKey is YYNYJNLQWNITES-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-3-17-13(15-8-16-17)7-19-10-4-5-11(9(2)18)12(14)6-10/h4-6,8-9,18H,3,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol?
(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol has a molecular weight of 265.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol is sourced from PubChem (CID 107720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).