4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C26H33N5O2 — CID 59515572

IUPAC4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)C(=O)C(c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-19(2)25(32)24(21-8-6-5-7-9-21)29-16-14-28(15-17-29)22-10-12-23(13-11-22)30-18-27-31(20(3)4)26(30)33/h5-13,18-20,24H,14-17H2,1-4H3
InChIKeyCRTWRASRVISHJZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 59515572) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID59515572
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)C(=O)C(c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1
InChIInChI=1S/C26H33N5O2/c1-19(2)25(32)24(21-8-6-5-7-9-21)29-16-14-28(15-17-29)22-10-12-23(13-11-22)30-18-27-31(20(3)4)26(30)33/h5-13,18-20,24H,14-17H2,1-4H3
InChIKeyCRTWRASRVISHJZ-UHFFFAOYSA-N
XLogP3.70
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 59515572) is 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)C(=O)C(c1ccccc1)N1CCN(c2ccc(-n3cnn(C(C)C)c3=O)cc2)CC1.
What is the InChIKey of 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is CRTWRASRVISHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(2)25(32)24(21-8-6-5-7-9-21)29-16-14-28(15-17-29)22-10-12-23(13-11-22)30-18-27-31(20(3)4)26(30)33/h5-13,18-20,24H,14-17H2,1-4H3.
What are the key properties of 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 447.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-methyl-2-oxo-1-phenylbutyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 59515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).