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

C19H26N4O2 — CID 118724251

IUPAC4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-5-9-16-14-22(21-20-16)12-8-13-23-17-10-6-7-11-18(17)25-15-19(23)24/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3
InChIKeyGZLDUZCOYCLHFR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.22
Rot. Bonds9

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

4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 118724251) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID118724251
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCCCCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1
InChIInChI=1S/C19H26N4O2/c1-2-3-4-5-9-16-14-22(21-20-16)12-8-13-23-17-10-6-7-11-18(17)25-15-19(23)24/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3
InChIKeyGZLDUZCOYCLHFR-UHFFFAOYSA-N
XLogP3.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(2-methoxyphenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588427
4-[2-(3,5-Dimethyl-pyrazol-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 653451
1-(2-methoxyphenyl)-4-((1-phenyl-1H-1,2,3-triazol-4-yl)methyl)piperazine
CID 44412269
N,N-Diethyl-3-(1-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)propan-1-amine
CID 45481891
1-[[1-(6-Fluorohexyl)triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72544566
1-[[1-[2-(2-Fluoroethoxy)ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72544789
1-[[1-[2-[2-(2-Fluoroethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545007
1-[[1-[2-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545008
1-[[1-[4-(2-Fluoroethoxy)phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545011
1-[[1-[4-(3-Fluoropropoxy)phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545238
1-[[1-[4-[3-(2-Fluoroethoxy)propoxy]phenyl]triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 72545240
1-(2-Methoxyphenyl)-4-[3-(1-phenyltriazol-4-yl)propyl]piperazine
CID 118719791

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one (CID 118724251) is 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is CCCCCCc1cn(CCCN2C(=O)COc3ccccc32)nn1.
What is the InChIKey of 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is GZLDUZCOYCLHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-2-3-4-5-9-16-14-22(21-20-16)12-8-13-23-17-10-6-7-11-18(17)25-15-19(23)24/h6-7,10-11,14H,2-5,8-9,12-13,15H2,1H3.
What are the key properties of 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one?
4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 342.44 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118724251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).