methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate

C23H27N5O4 — CID 18510491

IUPACmethyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
SMILESCCC(C(=O)OC)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H27N5O4/c1-3-21(22(30)32-2)28-23(31)27(16-24-28)19-6-4-17(5-7-19)25-12-14-26(15-13-25)18-8-10-20(29)11-9-18/h4-11,16,21,29H,3,12-15H2,1-2H3
InChIKeyWFQJGEZWIZAVIV-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate

methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate (PubChem CID 18510491) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
PubChem CID18510491
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
SMILESCCC(C(=O)OC)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H27N5O4/c1-3-21(22(30)32-2)28-23(31)27(16-24-28)19-6-4-17(5-7-19)25-12-14-26(15-13-25)18-8-10-20(29)11-9-18/h4-11,16,21,29H,3,12-15H2,1-2H3
InChIKeyWFQJGEZWIZAVIV-UHFFFAOYSA-N
XLogP2.19
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate?
The IUPAC name of methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate (CID 18510491) is methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate?
The canonical SMILES for methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate is CCC(C(=O)OC)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.
What is the InChIKey of methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate?
The InChIKey is WFQJGEZWIZAVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-3-21(22(30)32-2)28-23(31)27(16-24-28)19-6-4-17(5-7-19)25-12-14-26(15-13-25)18-8-10-20(29)11-9-18/h4-11,16,21,29H,3,12-15H2,1-2H3.
What are the key properties of methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate?
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate has a molecular weight of 437.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate is sourced from PubChem (CID 18510491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).