5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine

C16H19Cl2N5 — CID 112959235

IUPAC5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2nncc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)21-16-22-15(10-19-23-16)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23)
InChIKeyYJEYYGVJZLSBRD-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.06
Rot. Bonds4

About 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine

5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959235) has the molecular formula C16H19Cl2N5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959235
Molecular FormulaC16H19Cl2N5
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2nncc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)21-16-22-15(10-19-23-16)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23)
InChIKeyYJEYYGVJZLSBRD-UHFFFAOYSA-N
XLogP5.06
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.27
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959352
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
5-N-cyclohexyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942291
3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959218
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
5-N-cycloheptyl-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959185
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959272
4-[[5-(cycloheptylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112959244
5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959237
3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942208
4-[[5-(cyclopentylamino)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112941608

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112959235) is 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Clc1cc(Cl)cc(Nc2nncc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is YJEYYGVJZLSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)21-16-22-15(10-19-23-16)20-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23).
What are the key properties of 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 352.27 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).