N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine

C16H12ClN5 — CID 6790294

IUPACN-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
SMILESClc1ccc(C=NNc2nncc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12ClN5/c17-14-8-6-12(7-9-14)10-18-21-16-20-15(11-19-22-16)13-4-2-1-3-5-13/h1-11H,(H,20,21,22)
InChIKeyQNTAGQWDHPVYCW-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.64
Rot. Bonds4

About N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine

N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 6790294) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
PubChem CID6790294
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
SMILESClc1ccc(C=NNc2nncc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12ClN5/c17-14-8-6-12(7-9-14)10-18-21-16-20-15(11-19-22-16)13-4-2-1-3-5-13/h1-11H,(H,20,21,22)
InChIKeyQNTAGQWDHPVYCW-UHFFFAOYSA-N
XLogP3.64
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine (CID 6790294) is N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine is Clc1ccc(C=NNc2nncc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is QNTAGQWDHPVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c17-14-8-6-12(7-9-14)10-18-21-16-20-15(11-19-22-16)13-4-2-1-3-5-13/h1-11H,(H,20,21,22).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 309.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 6790294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).