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

C22H26N4O2 — CID 150399822

IUPAC4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(N3CCC(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26N4O2/c1-16(2)26-22(28)25(15-23-26)20-7-5-19(6-8-20)24-13-11-18(12-14-24)17-3-9-21(27)10-4-17/h3-10,15-16,18,27H,11-14H2,1-2H3
InChIKeyHDNJHSPEABWNGC-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.70
Rot. Bonds4

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

4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 150399822) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID150399822
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(N3CCC(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C22H26N4O2/c1-16(2)26-22(28)25(15-23-26)20-7-5-19(6-8-20)24-13-11-18(12-14-24)17-3-9-21(27)10-4-17/h3-10,15-16,18,27H,11-14H2,1-2H3
InChIKeyHDNJHSPEABWNGC-UHFFFAOYSA-N
XLogP3.70
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
4-[4-[1-[2-(2,6-dichlorophenyl)acetyl]piperidin-4-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 147262357
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129011657
N-[(4-hydroxyphenyl)methyl]-2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 70842313
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3R)-3-[[(1R)-1-phenylethyl]amino]butan-2-yl]-1,2,4-triazol-3-one
CID 70098506
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491
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
ethane;4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2R,3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one
CID 143249503
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(3R)-3-(2-phenoxyethylamino)butan-2-yl]-1,2,4-triazol-3-one;propane
CID 143249522
4-[4-[4-(5-methyl-4-oxo-3,3-diphenylhexyl)piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 59140058
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 150399822) is 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1ncn(-c2ccc(N3CCC(c4ccc(O)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is HDNJHSPEABWNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(2)26-22(28)25(15-23-26)20-7-5-19(6-8-20)24-13-11-18(12-14-24)17-3-9-21(27)10-4-17/h3-10,15-16,18,27H,11-14H2,1-2H3.
What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 378.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 150399822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).