3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one

C22H27N5O2 — CID 176552195

IUPAC3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-15(2)17-5-8-20(28)19(13-17)21-24-25-22(29)27(21)18-6-3-16(4-7-18)14-26-11-9-23-10-12-26/h3-8,13,15,23,28H,9-12,14H2,1-2H3,(H,25,29)
InChIKeyPSPASDGQKFPEGC-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 176552195) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID176552195
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-15(2)17-5-8-20(28)19(13-17)21-24-25-22(29)27(21)18-6-3-16(4-7-18)14-26-11-9-23-10-12-26/h3-8,13,15,23,28H,9-12,14H2,1-2H3,(H,25,29)
InChIKeyPSPASDGQKFPEGC-UHFFFAOYSA-N
XLogP2.46
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;methane
CID 165073816
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010871
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538
4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
CID 177345748
(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
CID 164779596
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
CID 136962833
(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 142379746
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 137128502
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid
CID 136501692
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010823

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 176552195) is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one is CC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c1.
What is the InChIKey of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PSPASDGQKFPEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15(2)17-5-8-20(28)19(13-17)21-24-25-22(29)27(21)18-6-3-16(4-7-18)14-26-11-9-23-10-12-26/h3-8,13,15,23,28H,9-12,14H2,1-2H3,(H,25,29).
What are the key properties of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 393.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 176552195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).