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

C23H30N6O2 — CID 70156462

IUPAC2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(C[C@@H](C)CN)c4=O)cc3)CC2)cc1
InChIInChI=1S/C23H30N6O2/c1-18(15-24)16-29-23(30)28(17-25-29)21-5-3-19(4-6-21)26-11-13-27(14-12-26)20-7-9-22(31-2)10-8-20/h3-10,17-18H,11-16,24H2,1-2H3/t18-/m0/s1
InChIKeyLXTIGKFSVXTRGS-SFHVURJKSA-N
MW422.53 g/mol
LogP1.96
Rot. Bonds7

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

2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 70156462) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID70156462
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnn(C[C@@H](C)CN)c4=O)cc3)CC2)cc1
InChIInChI=1S/C23H30N6O2/c1-18(15-24)16-29-23(30)28(17-25-29)21-5-3-19(4-6-21)26-11-13-27(14-12-26)20-7-9-22(31-2)10-8-20/h3-10,17-18H,11-16,24H2,1-2H3/t18-/m0/s1
InChIKeyLXTIGKFSVXTRGS-SFHVURJKSA-N
XLogP1.96
TPSA81.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
CID 143249504
[(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
2-(3-azidobutan-2-yl)-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 142647831
[(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-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 16642461
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-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole
CID 145098571
3-ethyl-4-hydroxy-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]imidazol-2-one
CID 54561697
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513
4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one
CID 20638419
4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 70156462) is 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is COc1ccc(N2CCN(c3ccc(-n4cnn(C[C@@H](C)CN)c4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is LXTIGKFSVXTRGS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-18(15-24)16-29-23(30)28(17-25-29)21-5-3-19(4-6-21)26-11-13-27(14-12-26)20-7-9-22(31-2)10-8-20/h3-10,17-18H,11-16,24H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 422.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-amino-2-methylpropyl]-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70156462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).