[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide

C11H8Cl2N6 — CID 826219

IUPAC[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C#N)c1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8Cl2N6/c1-19(6-14)11-17-9(13)16-10(18-11)15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,16,17,18)
InChIKeyJAULGWZCVGJVFN-UHFFFAOYSA-N
MW295.13 g/mol
LogP2.84
Rot. Bonds3

About [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide

[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 826219) has the molecular formula C11H8Cl2N6 and a molecular weight of 295.13 g/mol. Its IUPAC name is [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID826219
Molecular FormulaC11H8Cl2N6
Molecular Weight295.13 g/mol
Exact Mass294.02
IUPAC Name[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C#N)c1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8Cl2N6/c1-19(6-14)11-17-9(13)16-10(18-11)15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,16,17,18)
InChIKeyJAULGWZCVGJVFN-UHFFFAOYSA-N
XLogP2.84
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]-methylcyanamide
CID 826222
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
CID 107792353
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831
2-N-tert-butyl-6-chloro-4-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
CID 753616
4-chloro-N-(4-chlorophenyl)-6-methoxy-1,3,5-triazin-2-amine
CID 14362435
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-N-(4-chlorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80760537
6-chloro-4-N-(2,5-dichlorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55124757
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
6-chloro-4-N-(4-chlorophenyl)-2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
CID 758948
4,6-dichloro-N-[4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenoxy]phenyl]-1,3,5-triazin-2-amine
CID 102176522

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 826219) is [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide is CN(C#N)c1nc(Cl)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is JAULGWZCVGJVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N6/c1-19(6-14)11-17-9(13)16-10(18-11)15-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,15,16,17,18).
What are the key properties of [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 295.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-methylcyanamide is sourced from PubChem (CID 826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).