(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol

C13H16FN3O2 — CID 78932436

IUPAC(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
SMILESCc1nnc(COc2cc(F)ccc2[C@H](C)O)n1C
InChIInChI=1S/C13H16FN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3/t8-/m0/s1
InChIKeyKSYMZBUNFIXXOT-QMMMGPOBSA-N
MW265.29 g/mol
LogP1.89
Rot. Bonds4

About (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol

(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol (PubChem CID 78932436) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
PubChem CID78932436
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol
SMILESCc1nnc(COc2cc(F)ccc2[C@H](C)O)n1C
InChIInChI=1S/C13H16FN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3/t8-/m0/s1
InChIKeyKSYMZBUNFIXXOT-QMMMGPOBSA-N
XLogP1.89
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylphenyl]ethanol
CID 63650922
1-[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanol
CID 102948495
(1S)-1-[2-[(5-chloro-1-methylimidazol-2-yl)methoxy]-4-fluorophenyl]ethanol
CID 78932255
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxyphenyl]ethanol
CID 43524917
(1S)-1-[4-fluoro-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 78932617
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700439
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-1-ol
CID 78930150
(1S)-1-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]ethanol
CID 63366143
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 82000899

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol (CID 78932436) is (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol is Cc1nnc(COc2cc(F)ccc2[C@H](C)O)n1C.
What is the InChIKey of (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol?
The InChIKey is KSYMZBUNFIXXOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-8(18)11-5-4-10(14)6-12(11)19-7-13-16-15-9(2)17(13)3/h4-6,8,18H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol?
(1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol has a molecular weight of 265.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanol is sourced from PubChem (CID 78932436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).