2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C23H28N8O2 — CID 142647831

IUPAC2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(C(C)C(C)N=[N+]=[N-])c4=O)cc3)CC2)cc1
InChIInChI=1S/C23H28N8O2/c1-17(26-27-24)18(2)31-23(32)30(16-25-31)21-6-4-19(5-7-21)28-12-14-29(15-13-28)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3
InChIKeyPUYCSCUFSIUUNA-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.63
Rot. Bonds7

About 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 142647831) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID142647831
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(C(C)C(C)N=[N+]=[N-])c4=O)cc3)CC2)cc1
InChIInChI=1S/C23H28N8O2/c1-17(26-27-24)18(2)31-23(32)30(16-25-31)21-6-4-19(5-7-21)28-12-14-29(15-13-28)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3
InChIKeyPUYCSCUFSIUUNA-UHFFFAOYSA-N
XLogP3.63
TPSA104.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] methanesulfonate
CID 57318552
[(3S)-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] benzoate
CID 59910893
2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 70156462
2-(3-azidobutan-2-yl)-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 86758051
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
[1,1,1,2,3,4,4,4-octadeuterio-3-[4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butan-2-yl] hydrogen sulfate
CID 169437207
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
CID 143249504
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole
CID 145098571
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129011657
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane
CID 143249522
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one
CID 70098506

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 142647831) is 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is COc1ccc(N2CCN(c3ccc(-n4cnn(C(C)C(C)N=[N+]=[N-])c4=O)cc3)CC2)cc1.
What is the InChIKey of 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is PUYCSCUFSIUUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-17(26-27-24)18(2)31-23(32)30(16-25-31)21-6-4-19(5-7-21)28-12-14-29(15-13-28)20-8-10-22(33-3)11-9-20/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 448.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142647831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).