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

C17H22N4O2 — CID 118724255

IUPAC4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C17H22N4O2/c1-2-3-7-14-12-20(19-18-14)10-6-11-21-15-8-4-5-9-16(15)23-13-17(21)22/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3
InChIKeyOCQCUZBTQALBFB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.44
Rot. Bonds7

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

4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 118724255) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID118724255
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C17H22N4O2/c1-2-3-7-14-12-20(19-18-14)10-6-11-21-15-8-4-5-9-16(15)23-13-17(21)22/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3
InChIKeyOCQCUZBTQALBFB-UHFFFAOYSA-N
XLogP2.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 118724255) is 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is CCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1.
What is the InChIKey of 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is OCQCUZBTQALBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-3-7-14-12-20(19-18-14)10-6-11-21-15-8-4-5-9-16(15)23-13-17(21)22/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3.
What are the key properties of 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 314.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118724255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).