3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole

C11H10N4O — CID 14575038

IUPAC3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole
SMILESCC(c1noc2ccccc12)n1cncn1
InChIInChI=1S/C11H10N4O/c1-8(15-7-12-6-13-15)11-9-4-2-3-5-10(9)16-14-11/h2-8H,1H3
InChIKeyPHHAFYQLQOIJDG-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.03
Rot. Bonds2

About 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole

3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole (PubChem CID 14575038) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole
PubChem CID14575038
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole
SMILESCC(c1noc2ccccc12)n1cncn1
InChIInChI=1S/C11H10N4O/c1-8(15-7-12-6-13-15)11-9-4-2-3-5-10(9)16-14-11/h2-8H,1H3
InChIKeyPHHAFYQLQOIJDG-UHFFFAOYSA-N
XLogP2.03
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole?
The IUPAC name of 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole (CID 14575038) is 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole is CC(c1noc2ccccc12)n1cncn1.
What is the InChIKey of 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole?
The InChIKey is PHHAFYQLQOIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-8(15-7-12-6-13-15)11-9-4-2-3-5-10(9)16-14-11/h2-8H,1H3.
What are the key properties of 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole?
3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole has a molecular weight of 214.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2,4-triazol-1-yl)ethyl]-1,2-benzoxazole is sourced from PubChem (CID 14575038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).