[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol

C24H19FN4O3 — CID 166557430

IUPAC[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol
SMILESCOc1cc(CO)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C24H19FN4O3/c1-29-13-26-28-23(29)19-11-17(25)6-7-18(19)15-4-3-5-16(10-15)24-27-20-8-14(12-30)9-21(31-2)22(20)32-24/h3-11,13,30H,12H2,1-2H3
InChIKeyDMUWACKVJLJFBX-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.60
Rot. Bonds5

About [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol

[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol (PubChem CID 166557430) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol
PubChem CID166557430
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol
SMILESCOc1cc(CO)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12
InChIInChI=1S/C24H19FN4O3/c1-29-13-26-28-23(29)19-11-17(25)6-7-18(19)15-4-3-5-16(10-15)24-27-20-8-14(12-30)9-21(31-2)22(20)32-24/h3-11,13,30H,12H2,1-2H3
InChIKeyDMUWACKVJLJFBX-UHFFFAOYSA-N
XLogP4.60
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine
CID 166556845
(1S)-1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 166557478
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine
CID 176752796
(4R,6S)-4-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methylamino]spiro[2.3]hexan-6-ol
CID 166557221
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen
CID 166556431
methyl 7-cyclopropyl-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-5-carboxylate
CID 166556438
1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
CID 166557305
(2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine
CID 166557115
2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole
CID 166557961
trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol
CID 166558007
[7-methoxy-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1,3-benzoxazol-5-yl]methanol
CID 167274457
cis-(1S,2R)-2-[[7-(difluoromethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166556694

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol?
The IUPAC name of [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol (CID 166557430) is [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol.
What is the SMILES notation for [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol?
The canonical SMILES for [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol is COc1cc(CO)cc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc12.
What is the InChIKey of [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol?
The InChIKey is DMUWACKVJLJFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-29-13-26-28-23(29)19-11-17(25)6-7-18(19)15-4-3-5-16(10-15)24-27-20-8-14(12-30)9-21(31-2)22(20)32-24/h3-11,13,30H,12H2,1-2H3.
What are the key properties of [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol?
[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol has a molecular weight of 430.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol is sourced from PubChem (CID 166557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).