4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one

C18H17N5O2 — CID 118724253

IUPAC4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C18H17N5O2/c24-18-13-25-17-7-2-1-6-16(17)23(18)10-4-9-22-12-15(20-21-22)14-5-3-8-19-11-14/h1-3,5-8,11-12H,4,9-10,13H2
InChIKeyWHDVLPKZCNCLOF-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.16
Rot. Bonds5

About 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one

4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 118724253) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID118724253
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C18H17N5O2/c24-18-13-25-17-7-2-1-6-16(17)23(18)10-4-9-22-12-15(20-21-22)14-5-3-8-19-11-14/h1-3,5-8,11-12H,4,9-10,13H2
InChIKeyWHDVLPKZCNCLOF-UHFFFAOYSA-N
XLogP2.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 118724253) is 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is WHDVLPKZCNCLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18-13-25-17-7-2-1-6-16(17)23(18)10-4-9-22-12-15(20-21-22)14-5-3-8-19-11-14/h1-3,5-8,11-12H,4,9-10,13H2.
What are the key properties of 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 335.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118724253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).