2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

C15H8F3N5O — CID 66881838

IUPAC2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccncc3-n3cncn3)nc2c1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)9-1-2-13-11(5-9)22-14(24-13)10-3-4-19-6-12(10)23-8-20-7-21-23/h1-8H
InChIKeyPUIKOGLXLWFQFB-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.49
Rot. Bonds2

About 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66881838) has the molecular formula C15H8F3N5O and a molecular weight of 331.26 g/mol. Its IUPAC name is 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66881838
Molecular FormulaC15H8F3N5O
Molecular Weight331.26 g/mol
Exact Mass331.07
IUPAC Name2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccncc3-n3cncn3)nc2c1
InChIInChI=1S/C15H8F3N5O/c16-15(17,18)9-1-2-13-11(5-9)22-14(24-13)10-3-4-19-6-12(10)23-8-20-7-21-23/h1-8H
InChIKeyPUIKOGLXLWFQFB-UHFFFAOYSA-N
XLogP3.49
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 66881838) is 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(-c3ccncc3-n3cncn3)nc2c1.
What is the InChIKey of 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is PUIKOGLXLWFQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O/c16-15(17,18)9-1-2-13-11(5-9)22-14(24-13)10-3-4-19-6-12(10)23-8-20-7-21-23/h1-8H.
What are the key properties of 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 331.26 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,4-triazol-1-yl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66881838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).