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

C18H16ClN5 — CID 6819890

IUPAC2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline
SMILESCCC(=NNc1ccccc1Cl)c1cnnc(-c2ccccc2)n1
InChIInChI=1S/C18H16ClN5/c1-2-15(22-23-16-11-7-6-10-14(16)19)17-12-20-24-18(21-17)13-8-4-3-5-9-13/h3-12,23H,2H2,1H3
InChIKeyUBZYWMUEMJAFOX-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.42
Rot. Bonds5

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

2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline (PubChem CID 6819890) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline.

Molecular Properties

Compound Name2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline
PubChem CID6819890
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC Name2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline
SMILESCCC(=NNc1ccccc1Cl)c1cnnc(-c2ccccc2)n1
InChIInChI=1S/C18H16ClN5/c1-2-15(22-23-16-11-7-6-10-14(16)19)17-12-20-24-18(21-17)13-8-4-3-5-9-13/h3-12,23H,2H2,1H3
InChIKeyUBZYWMUEMJAFOX-UHFFFAOYSA-N
XLogP4.42
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.42
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 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The IUPAC name of 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline (CID 6819890) is 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline.
What is the SMILES notation for 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The canonical SMILES for 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline is CCC(=NNc1ccccc1Cl)c1cnnc(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The InChIKey is UBZYWMUEMJAFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5/c1-2-15(22-23-16-11-7-6-10-14(16)19)17-12-20-24-18(21-17)13-8-4-3-5-9-13/h3-12,23H,2H2,1H3.
What are the key properties of 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline has a molecular weight of 337.81 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline is sourced from PubChem (CID 6819890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).