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

C46H59N9O6 — CID 165073816

IUPAC3-(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
SMILESC.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O
InChIInChI=1S/C23H28N4O3.C22H27N5O3.CH4/c1-15(2)18-12-19(21(29)13-20(18)28)22-24-25-23(30)27(22)17-8-6-16(7-9-17)14-26-10-4-3-5-11-26;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;/h6-9,12-13,15,28-29H,3-5,10-11,14H2,1-2H3,(H,25,30);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);1H4
InChIKeyTYXMEMPILYGLFS-UHFFFAOYSA-N
MW834.04 g/mol
LogP6.55
Rot. Bonds10

About 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

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 (PubChem CID 165073816) has the molecular formula C46H59N9O6 and a molecular weight of 834.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID165073816
Molecular FormulaC46H59N9O6
Molecular Weight834.04 g/mol
Exact Mass833.46
IUPAC Name3-(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
SMILESC.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O
InChIInChI=1S/C23H28N4O3.C22H27N5O3.CH4/c1-15(2)18-12-19(21(29)13-20(18)28)22-24-25-23(30)27(22)17-8-6-16(7-9-17)14-26-10-4-3-5-11-26;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;/h6-9,12-13,15,28-29H,3-5,10-11,14H2,1-2H3,(H,25,30);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);1H4
InChIKeyTYXMEMPILYGLFS-UHFFFAOYSA-N
XLogP6.55
TPSA200.79 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500834.04
LogP ≤ 56.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCCCC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.
What is the InChIKey of 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?
The InChIKey is TYXMEMPILYGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C22H27N5O3.CH4/c1-15(2)18-12-19(21(29)13-20(18)28)22-24-25-23(30)27(22)17-8-6-16(7-9-17)14-26-10-4-3-5-11-26;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;/h6-9,12-13,15,28-29H,3-5,10-11,14H2,1-2H3,(H,25,30);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);1H4.
What are the key properties of 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?
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 has a molecular weight of 834.04 g/mol, XLogP of 6.55, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165073816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).