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

C12H12ClN5S — CID 73195363

IUPAC4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline
SMILESCSc1nncc(C(C)=NNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5S/c1-8(11-7-14-18-12(15-11)19-2)16-17-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3
InChIKeyYDRAKHOLRHKGAT-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.08
Rot. Bonds4

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

4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline (PubChem CID 73195363) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline
PubChem CID73195363
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline
SMILESCSc1nncc(C(C)=NNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12ClN5S/c1-8(11-7-14-18-12(15-11)19-2)16-17-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3
InChIKeyYDRAKHOLRHKGAT-UHFFFAOYSA-N
XLogP3.08
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline?
The IUPAC name of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline (CID 73195363) is 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline is CSc1nncc(C(C)=NNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline?
The InChIKey is YDRAKHOLRHKGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c1-8(11-7-14-18-12(15-11)19-2)16-17-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3.
What are the key properties of 4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline?
4-chloro-N-[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylideneamino]aniline has a molecular weight of 293.78 g/mol, XLogP of 3.08, 4 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)ethylideneamino]aniline is sourced from PubChem (CID 73195363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).