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

C23H27N5O4 — CID 136647532

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C23H27N5O4/c1-15(2)18-11-19(21(30)12-20(18)29)22-25-26-23(31)28(22)14-17-5-3-16(4-6-17)13-24-27-7-9-32-10-8-27/h3-6,11-13,15,29-30H,7-10,14H2,1-2H3,(H,26,31)
InChIKeyDSOFVDKBDFURCB-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.49
Rot. Bonds6

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 136647532) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID136647532
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C23H27N5O4/c1-15(2)18-11-19(21(30)12-20(18)29)22-25-26-23(31)28(22)14-17-5-3-16(4-6-17)13-24-27-7-9-32-10-8-27/h3-6,11-13,15,29-30H,7-10,14H2,1-2H3,(H,26,31)
InChIKeyDSOFVDKBDFURCB-UHFFFAOYSA-N
XLogP2.49
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one (CID 136647532) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is DSOFVDKBDFURCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15(2)18-11-19(21(30)12-20(18)29)22-25-26-23(31)28(22)14-17-5-3-16(4-6-17)13-24-27-7-9-32-10-8-27/h3-6,11-13,15,29-30H,7-10,14H2,1-2H3,(H,26,31).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 437.50 g/mol, XLogP of 2.49, 6 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-propan-2-ylphenyl)-4-[[4-(morpholin-4-yliminomethyl)phenyl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136647532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).