4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline

C19H18ClN5 — CID 56642858

IUPAC4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline
SMILESCCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1
InChIInChI=1S/C19H18ClN5/c1-2-6-17(24-23-16-11-9-15(20)10-12-16)18-13-21-25-19(22-18)14-7-4-3-5-8-14/h3-5,7-13,23H,2,6H2,1H3/b24-17-
InChIKeySIOLBGSBZDJHGG-ULJHMMPZSA-N
MW351.84 g/mol
LogP4.81
Rot. Bonds6

About 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline

4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline (PubChem CID 56642858) has the molecular formula C19H18ClN5 and a molecular weight of 351.84 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline
PubChem CID56642858
Molecular FormulaC19H18ClN5
Molecular Weight351.84 g/mol
Exact Mass351.13
IUPAC Name4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline
SMILESCCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1
InChIInChI=1S/C19H18ClN5/c1-2-6-17(24-23-16-11-9-15(20)10-12-16)18-13-21-25-19(22-18)14-7-4-3-5-8-14/h3-5,7-13,23H,2,6H2,1H3/b24-17-
InChIKeySIOLBGSBZDJHGG-ULJHMMPZSA-N
XLogP4.81
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.81
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 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline (CID 56642858) is 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline is CCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1.
What is the InChIKey of 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline?
The InChIKey is SIOLBGSBZDJHGG-ULJHMMPZSA-N. The full InChI is InChI=1S/C19H18ClN5/c1-2-6-17(24-23-16-11-9-15(20)10-12-16)18-13-21-25-19(22-18)14-7-4-3-5-8-14/h3-5,7-13,23H,2,6H2,1H3/b24-17-.
What are the key properties of 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline?
4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline has a molecular weight of 351.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)butylideneamino]aniline is sourced from PubChem (CID 56642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).