N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide

C16H14N4O2 — CID 140669621

IUPACN-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide
SMILESO=CNCc1cccc(-n2nc(-c3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C16H14N4O2/c21-11-17-10-12-5-4-8-14(9-12)20-16(22)18-15(19-20)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,17,21)(H,18,19,22)
InChIKeyOUWZOGFZJVJIMT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.47
Rot. Bonds5

About N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide

N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide (PubChem CID 140669621) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide
PubChem CID140669621
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC NameN-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide
SMILESO=CNCc1cccc(-n2nc(-c3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C16H14N4O2/c21-11-17-10-12-5-4-8-14(9-12)20-16(22)18-15(19-20)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,17,21)(H,18,19,22)
InChIKeyOUWZOGFZJVJIMT-UHFFFAOYSA-N
XLogP1.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide?
The IUPAC name of N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide (CID 140669621) is N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide.
What is the SMILES notation for N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide?
The canonical SMILES for N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide is O=CNCc1cccc(-n2nc(-c3ccccc3)[nH]c2=O)c1.
What is the InChIKey of N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide?
The InChIKey is OUWZOGFZJVJIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-11-17-10-12-5-4-8-14(9-12)20-16(22)18-15(19-20)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide?
N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide has a molecular weight of 294.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)phenyl]methyl]formamide is sourced from PubChem (CID 140669621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).