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

C26H37N7O3 — CID 174981134

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
SMILESC1CNCCN1.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H27N5O3.C4H10N2/c1-14(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;1-2-6-4-3-5-1/h3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);5-6H,1-4H2
InChIKeyDAJHJFHNEVIPFX-UHFFFAOYSA-N
MW495.63 g/mol
LogP1.35
Rot. Bonds5

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine (PubChem CID 174981134) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 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;piperazine.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
PubChem CID174981134
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
SMILESC1CNCCN1.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H27N5O3.C4H10N2/c1-14(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;1-2-6-4-3-5-1/h3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);5-6H,1-4H2
InChIKeyDAJHJFHNEVIPFX-UHFFFAOYSA-N
XLogP1.35
TPSA130.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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;piperazine?
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;piperazine (CID 174981134) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine.
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;piperazine?
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;piperazine is C1CNCCN1.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;piperazine?
The InChIKey is DAJHJFHNEVIPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C4H10N2/c1-14(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;1-2-6-4-3-5-1/h3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);5-6H,1-4H2.
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;piperazine?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine has a molecular weight of 495.63 g/mol, XLogP of 1.35, 5 rotatable bonds, 6 hydrogen bond donors, and 9 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;piperazine is sourced from PubChem (CID 174981134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).