1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol

C13H12FN5O2 — CID 138008313

IUPAC1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol
SMILESCn1nncc1C1(O)CN(c2nc3c(F)cccc3o2)C1
InChIInChI=1S/C13H12FN5O2/c1-18-10(5-15-17-18)13(20)6-19(7-13)12-16-11-8(14)3-2-4-9(11)21-12/h2-5,20H,6-7H2,1H3
InChIKeyVXJHCTULXGSBPW-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.80
Rot. Bonds2

About 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol

1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol (PubChem CID 138008313) has the molecular formula C13H12FN5O2 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol.

Molecular Properties

Compound Name1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol
PubChem CID138008313
Molecular FormulaC13H12FN5O2
Molecular Weight289.27 g/mol
Exact Mass289.10
IUPAC Name1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol
SMILESCn1nncc1C1(O)CN(c2nc3c(F)cccc3o2)C1
InChIInChI=1S/C13H12FN5O2/c1-18-10(5-15-17-18)13(20)6-19(7-13)12-16-11-8(14)3-2-4-9(11)21-12/h2-5,20H,6-7H2,1H3
InChIKeyVXJHCTULXGSBPW-UHFFFAOYSA-N
XLogP0.80
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol?
The IUPAC name of 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol (CID 138008313) is 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol.
What is the SMILES notation for 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol?
The canonical SMILES for 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol is Cn1nncc1C1(O)CN(c2nc3c(F)cccc3o2)C1.
What is the InChIKey of 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol?
The InChIKey is VXJHCTULXGSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2/c1-18-10(5-15-17-18)13(20)6-19(7-13)12-16-11-8(14)3-2-4-9(11)21-12/h2-5,20H,6-7H2,1H3.
What are the key properties of 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol?
1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol has a molecular weight of 289.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-benzoxazol-2-yl)-3-(3-methyltriazol-4-yl)azetidin-3-ol is sourced from PubChem (CID 138008313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).