1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one

C15H16N4O3 — CID 3259409

IUPAC1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nnc(CC(C)=O)n1N=Cc1ccccc1O
InChIInChI=1S/C15H16N4O3/c1-10(20)7-14-17-18-15(8-11(2)21)19(14)16-9-12-5-3-4-6-13(12)22/h3-6,9,22H,7-8H2,1-2H3
InChIKeyLKHQXFSBQXVMIZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.13
Rot. Bonds6

About 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one

1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one (PubChem CID 3259409) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one
PubChem CID3259409
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nnc(CC(C)=O)n1N=Cc1ccccc1O
InChIInChI=1S/C15H16N4O3/c1-10(20)7-14-17-18-15(8-11(2)21)19(14)16-9-12-5-3-4-6-13(12)22/h3-6,9,22H,7-8H2,1-2H3
InChIKeyLKHQXFSBQXVMIZ-UHFFFAOYSA-N
XLogP1.13
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one?
The IUPAC name of 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one (CID 3259409) is 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one?
The canonical SMILES for 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one is CC(=O)Cc1nnc(CC(C)=O)n1N=Cc1ccccc1O.
What is the InChIKey of 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one?
The InChIKey is LKHQXFSBQXVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10(20)7-14-17-18-15(8-11(2)21)19(14)16-9-12-5-3-4-6-13(12)22/h3-6,9,22H,7-8H2,1-2H3.
What are the key properties of 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one?
1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one has a molecular weight of 300.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxyphenyl)methylideneamino]-5-(2-oxopropyl)-1,2,4-triazol-3-yl]propan-2-one is sourced from PubChem (CID 3259409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).