3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one

C24H29N7O2 — CID 136623803

IUPAC3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1[nH]nc2cc(O)c(-c3n[nH]c(=O)n3-c3ccc(N4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C24H29N7O2/c1-4-15(2)22-18-13-19(21(32)14-20(18)25-26-22)23-27-28-24(33)31(23)17-7-5-16(6-8-17)30-11-9-29(3)10-12-30/h5-8,13-15,32H,4,9-12H2,1-3H3,(H,25,26)(H,28,33)
InChIKeyQVYXPKXEYCACDS-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.07
Rot. Bonds5

About 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one

3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 136623803) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID136623803
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCC(C)c1[nH]nc2cc(O)c(-c3n[nH]c(=O)n3-c3ccc(N4CCN(C)CC4)cc3)cc12
InChIInChI=1S/C24H29N7O2/c1-4-15(2)22-18-13-19(21(32)14-20(18)25-26-22)23-27-28-24(33)31(23)17-7-5-16(6-8-17)30-11-9-29(3)10-12-30/h5-8,13-15,32H,4,9-12H2,1-3H3,(H,25,26)(H,28,33)
InChIKeyQVYXPKXEYCACDS-UHFFFAOYSA-N
XLogP3.07
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid
CID 174746525
1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 136501857
4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 136501824
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
3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate
CID 158481879
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-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010823
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-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 176552195
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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 136623803) is 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one is CCC(C)c1[nH]nc2cc(O)c(-c3n[nH]c(=O)n3-c3ccc(N4CCN(C)CC4)cc3)cc12.
What is the InChIKey of 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QVYXPKXEYCACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-4-15(2)22-18-13-19(21(32)14-20(18)25-26-22)23-27-28-24(33)31(23)17-7-5-16(6-8-17)30-11-9-29(3)10-12-30/h5-8,13-15,32H,4,9-12H2,1-3H3,(H,25,26)(H,28,33).
What are the key properties of 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one?
3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 447.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yl-6-hydroxy-2H-indazol-5-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136623803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).