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

C16H20N4O2 — CID 118724256

IUPAC4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C16H20N4O2/c1-2-6-13-11-19(18-17-13)9-5-10-20-14-7-3-4-8-15(14)22-12-16(20)21/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3
InChIKeyLHUCJMKJPMKFBJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.05
Rot. Bonds6

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

4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 118724256) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID118724256
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C16H20N4O2/c1-2-6-13-11-19(18-17-13)9-5-10-20-14-7-3-4-8-15(14)22-12-16(20)21/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3
InChIKeyLHUCJMKJPMKFBJ-UHFFFAOYSA-N
XLogP2.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 118724256) is 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is CCCc1cn(CCCN2C(=O)COc3ccccc32)nn1.
What is the InChIKey of 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is LHUCJMKJPMKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-6-13-11-19(18-17-13)9-5-10-20-14-7-3-4-8-15(14)22-12-16(20)21/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3.
What are the key properties of 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 300.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118724256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).