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

C27H34N6O4 — CID 167010823

IUPAC3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C27H34N6O4/c1-18-15-22(24(35)16-23(18)34)25-28-29-27(37)33(25)21-5-3-19(4-6-21)17-31-9-7-20(8-10-31)26(36)32-13-11-30(2)12-14-32/h3-6,15-16,20,34-35H,7-14,17H2,1-2H3,(H,29,37)
InChIKeyTXDIXJVEDOCBRU-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.93
Rot. Bonds5

About 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

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 (PubChem CID 167010823) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID167010823
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C27H34N6O4/c1-18-15-22(24(35)16-23(18)34)25-28-29-27(37)33(25)21-5-3-19(4-6-21)17-31-9-7-20(8-10-31)26(36)32-13-11-30(2)12-14-32/h3-6,15-16,20,34-35H,7-14,17H2,1-2H3,(H,29,37)
InChIKeyTXDIXJVEDOCBRU-UHFFFAOYSA-N
XLogP1.93
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(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
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
2-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-ethoxy-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 167018401
(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
4-[4-[[1-[(1-acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 155206091
N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide
CID 162246929
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)cc2)c(O)cc1O.
What is the InChIKey of 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?
The InChIKey is TXDIXJVEDOCBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18-15-22(24(35)16-23(18)34)25-28-29-27(37)33(25)21-5-3-19(4-6-21)17-31-9-7-20(8-10-31)26(36)32-13-11-30(2)12-14-32/h3-6,15-16,20,34-35H,7-14,17H2,1-2H3,(H,29,37).
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167010823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).