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

C13H14ClN5S — CID 15945545

IUPAC4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline
SMILESCCC(=NNc1ccc(Cl)cc1)c1cnnc(SC)n1
InChIInChI=1S/C13H14ClN5S/c1-3-11(12-8-15-19-13(16-12)20-2)18-17-10-6-4-9(14)5-7-10/h4-8,17H,3H2,1-2H3
InChIKeyPXWSEQOYCPOXDK-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.47
Rot. Bonds5

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

4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline (PubChem CID 15945545) has the molecular formula C13H14ClN5S and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline
PubChem CID15945545
Molecular FormulaC13H14ClN5S
Molecular Weight307.81 g/mol
Exact Mass307.07
IUPAC Name4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline
SMILESCCC(=NNc1ccc(Cl)cc1)c1cnnc(SC)n1
InChIInChI=1S/C13H14ClN5S/c1-3-11(12-8-15-19-13(16-12)20-2)18-17-10-6-4-9(14)5-7-10/h4-8,17H,3H2,1-2H3
InChIKeyPXWSEQOYCPOXDK-UHFFFAOYSA-N
XLogP3.47
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline
CID 73195363
N-[(Z)-1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline
CID 56642870
4-chloro-N-[(E)-1-pyridin-4-ylpropylideneamino]aniline
CID 10220810
2-chloro-N-[1-(3-phenyl-1,2,4-triazin-5-yl)propylideneamino]aniline
CID 6819890
N-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
4-chloro-N-[(E)-1-nitropropylideneamino]aniline
CID 50886820
ethyl (1Z)-N-(4-chloroanilino)-2-oxopropanimidothioate
CID 51413538
2-[(E)-N-anilino-C-ethylcarbonimidoyl]-4-chloro-N-methylaniline
CID 58987816
4-chloro-2-[(E)-N-(3,5-dichloroanilino)-C-ethylcarbonimidoyl]aniline
CID 89326976
3-chloro-N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-methylaniline
CID 7612601
2-(4-chloroanilino)-1-(diaminomethylidene)guanidine;hydrochloride
CID 175205005

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The IUPAC name of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline (CID 15945545) is 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline is CCC(=NNc1ccc(Cl)cc1)c1cnnc(SC)n1.
What is the InChIKey of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
The InChIKey is PXWSEQOYCPOXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5S/c1-3-11(12-8-15-19-13(16-12)20-2)18-17-10-6-4-9(14)5-7-10/h4-8,17H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline?
4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline has a molecular weight of 307.81 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline is sourced from PubChem (CID 15945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).