4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one

C15H16N4O2 — CID 50951870

IUPAC4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H16N4O2/c20-14-9-21-12-4-2-1-3-11(12)19(14)8-7-13-16-15(18-17-13)10-5-6-10/h1-4,10H,5-9H2,(H,16,17,18)
InChIKeyFDRMVWVOEVUHRZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.65
Rot. Bonds4

About 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one

4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 50951870) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID50951870
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H16N4O2/c20-14-9-21-12-4-2-1-3-11(12)19(14)8-7-13-16-15(18-17-13)10-5-6-10/h1-4,10H,5-9H2,(H,16,17,18)
InChIKeyFDRMVWVOEVUHRZ-UHFFFAOYSA-N
XLogP1.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one (CID 50951870) is 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is FDRMVWVOEVUHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-14-9-21-12-4-2-1-3-11(12)19(14)8-7-13-16-15(18-17-13)10-5-6-10/h1-4,10H,5-9H2,(H,16,17,18).
What are the key properties of 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one?
4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 284.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 50951870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).