4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one

C22H27N5O2 — CID 15125576

IUPAC4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1-c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H27N5O2/c1-16(2)27-22(29)26(17(3)23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16,28H,12-15H2,1-3H3
InChIKeyNPWOHUFKSMONJC-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.96
Rot. Bonds4

About 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 15125576) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID15125576
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1-c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H27N5O2/c1-16(2)27-22(29)26(17(3)23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16,28H,12-15H2,1-3H3
InChIKeyNPWOHUFKSMONJC-UHFFFAOYSA-N
XLogP2.96
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one (CID 15125576) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one is Cc1nn(C(C)C)c(=O)n1-c1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is NPWOHUFKSMONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16(2)27-22(29)26(17(3)23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16,28H,12-15H2,1-3H3.
What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 15125576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).