3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one

C23H29N5O3 — CID 135907042

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O
InChIInChI=1S/C23H29N5O3/c1-15(2)18-12-19(21(30)13-20(18)29)22-24-25-23(31)28(22)17-6-4-16(5-7-17)14-27-10-8-26(3)9-11-27/h4-7,12-13,15,29-30H,8-11,14H2,1-3H3,(H,25,31)
InChIKeyNOWDUYRDQFAINJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.51
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135907042) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID135907042
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O
InChIInChI=1S/C23H29N5O3/c1-15(2)18-12-19(21(30)13-20(18)29)22-24-25-23(31)28(22)17-6-4-16(5-7-17)14-27-10-8-26(3)9-11-27/h4-7,12-13,15,29-30H,8-11,14H2,1-3H3,(H,25,31)
InChIKeyNOWDUYRDQFAINJ-UHFFFAOYSA-N
XLogP2.51
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 135907042) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NOWDUYRDQFAINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15(2)18-12-19(21(30)13-20(18)29)22-24-25-23(31)28(22)17-6-4-16(5-7-17)14-27-10-8-26(3)9-11-27/h4-7,12-13,15,29-30H,8-11,14H2,1-3H3,(H,25,31).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 423.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135907042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).