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

C16H19Cl2N5 — CID 112959352

IUPAC3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)20-15-10-19-23-16(22-15)21-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23)
InChIKeyCAJGTAKREKVTJQ-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.06
Rot. Bonds4

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

3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959352) has the molecular formula C16H19Cl2N5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959352
Molecular FormulaC16H19Cl2N5
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cc(Cl)cc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)20-15-10-19-23-16(22-15)21-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23)
InChIKeyCAJGTAKREKVTJQ-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

5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959272
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
3-N-cyclohexyl-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942542
3-N-cyclohexyl-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942543
3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
5-N-(5-chloro-2-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959291
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
5-N-(5-chloro-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941727
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
3-N-cycloheptyl-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959354
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360

Frequently Asked Questions

What is the IUPAC name of 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112959352) is 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Clc1cc(Cl)cc(Nc2cnnc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CAJGTAKREKVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5/c17-11-7-12(18)9-14(8-11)20-15-10-19-23-16(22-15)21-13-5-3-1-2-4-6-13/h7-10,13H,1-6H2,(H2,20,21,22,23).
What are the key properties of 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-cycloheptyl-5-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 3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).