3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

C16H12ClN5O — CID 135773788

IUPAC3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(N/N=C/c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H12ClN5O/c17-13-8-6-11(7-9-13)10-18-21-16-19-15(23)14(20-22-16)12-4-2-1-3-5-12/h1-10H,(H2,19,21,22,23)/b18-10+
InChIKeyGAKYGOHAGOJQHF-VCHYOVAHSA-N
MW325.76 g/mol
LogP2.93
Rot. Bonds4

About 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135773788) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135773788
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(N/N=C/c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H12ClN5O/c17-13-8-6-11(7-9-13)10-18-21-16-19-15(23)14(20-22-16)12-4-2-1-3-5-12/h1-10H,(H2,19,21,22,23)/b18-10+
InChIKeyGAKYGOHAGOJQHF-VCHYOVAHSA-N
XLogP2.93
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135773788) is 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(N/N=C/c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is GAKYGOHAGOJQHF-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-13-8-6-11(7-9-13)10-18-21-16-19-15(23)14(20-22-16)12-4-2-1-3-5-12/h1-10H,(H2,19,21,22,23)/b18-10+.
What are the key properties of 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 325.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135773788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).