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

C23H29N5O2 — CID 14855352

IUPAC4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one
SMILESCC(C)CCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H29N5O2/c1-18(2)11-12-28-23(30)27(17-24-28)21-5-3-19(4-6-21)25-13-15-26(16-14-25)20-7-9-22(29)10-8-20/h3-10,17-18,29H,11-16H2,1-2H3
InChIKeyCKPFWNBBTGINRW-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.11
Rot. Bonds6

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

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one (PubChem CID 14855352) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one
PubChem CID14855352
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one
SMILESCC(C)CCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H29N5O2/c1-18(2)11-12-28-23(30)27(17-24-28)21-5-3-19(4-6-21)25-13-15-26(16-14-25)20-7-9-22(29)10-8-20/h3-10,17-18,29H,11-16H2,1-2H3
InChIKeyCKPFWNBBTGINRW-UHFFFAOYSA-N
XLogP3.11
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one (CID 14855352) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one is CC(C)CCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one?
The InChIKey is CKPFWNBBTGINRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-18(2)11-12-28-23(30)27(17-24-28)21-5-3-19(4-6-21)25-13-15-26(16-14-25)20-7-9-22(29)10-8-20/h3-10,17-18,29H,11-16H2,1-2H3.
What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one?
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3-methylbutyl)-1,2,4-triazol-3-one has a molecular weight of 407.52 g/mol, XLogP of 3.11, 6 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]-2-(3-methylbutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 14855352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).