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

C23H29N5O3 — CID 129011657

IUPAC2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H29N5O3/c1-3-22(17(2)29)28-23(31)27(16-24-28)20-6-4-18(5-7-20)25-12-14-26(15-13-25)19-8-10-21(30)11-9-19/h4-11,16-17,22,29-30H,3,12-15H2,1-2H3/t17-,22+/m0/s1
InChIKeyMKXULDIKWHPPDH-HTAPYJJXSA-N
MW423.52 g/mol
LogP2.40
Rot. Bonds6

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

2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 129011657) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID129011657
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C23H29N5O3/c1-3-22(17(2)29)28-23(31)27(16-24-28)20-6-4-18(5-7-20)25-12-14-26(15-13-25)19-8-10-21(30)11-9-19/h4-11,16-17,22,29-30H,3,12-15H2,1-2H3/t17-,22+/m0/s1
InChIKeyMKXULDIKWHPPDH-HTAPYJJXSA-N
XLogP2.40
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
CID 137411235
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491
CID 159469413
CID 159469413
4-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 150399822
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
4-[4-[4-[4-[6-[1-(3,4-difluoro-5-oxo-1H-pyrazol-2-yl)-2-(2,4-difluorophenyl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 142747097
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
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 121405047
4-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-pyrazol-1-ylpropyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
CID 137407270
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-[6-[1,1-difluoro-2-(4-fluorophenyl)-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 137407242

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 129011657) is 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is MKXULDIKWHPPDH-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-22(17(2)29)28-23(31)27(16-24-28)20-6-4-18(5-7-20)25-12-14-26(15-13-25)19-8-10-21(30)11-9-19/h4-11,16-17,22,29-30H,3,12-15H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 423.52 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129011657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).