4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one

C16H14N4O2 — CID 135505118

IUPAC4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccccc2O)cc1
InChIInChI=1S/C16H14N4O2/c1-11-6-8-12(9-7-11)15-18-19-16(22)20(15)17-10-13-4-2-3-5-14(13)21/h2-10,21H,1H3,(H,19,22)/b17-10-
InChIKeyXUQJUCVDMIHNCH-YVLHZVERSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds3

About 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one

4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135505118) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135505118
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccccc2O)cc1
InChIInChI=1S/C16H14N4O2/c1-11-6-8-12(9-7-11)15-18-19-16(22)20(15)17-10-13-4-2-3-5-14(13)21/h2-10,21H,1H3,(H,19,22)/b17-10-
InChIKeyXUQJUCVDMIHNCH-YVLHZVERSA-N
XLogP2.13
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 135505118) is 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccccc2O)cc1.
What is the InChIKey of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XUQJUCVDMIHNCH-YVLHZVERSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-11-6-8-12(9-7-11)15-18-19-16(22)20(15)17-10-13-4-2-3-5-14(13)21/h2-10,21H,1H3,(H,19,22)/b17-10-.
What are the key properties of 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 294.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135505118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).