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

C18H25N5 — CID 112959272

IUPAC3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C18H25N5/c1-13-9-14(2)11-16(10-13)20-17-12-19-23-18(22-17)21-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyMCPGCRKOQBNLQH-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.37
Rot. Bonds4

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

3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959272) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959272
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2cnnc(NC3CCCCCC3)n2)c1
InChIInChI=1S/C18H25N5/c1-13-9-14(2)11-16(10-13)20-17-12-19-23-18(22-17)21-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyMCPGCRKOQBNLQH-UHFFFAOYSA-N
XLogP4.37
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.37
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
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959293
3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
5-N-(4-bromo-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941773
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
3-N-cycloheptyl-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938766
5-N-(5-chloro-2-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959291
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
3-N-cyclohexyl-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112942542
3-[[3-(cycloheptylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112959360
5-N-(5-chloro-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941727

Frequently Asked Questions

What is the IUPAC name of 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112959272) is 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2cnnc(NC3CCCCCC3)n2)c1.
What is the InChIKey of 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MCPGCRKOQBNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-13-9-14(2)11-16(10-13)20-17-12-19-23-18(22-17)21-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 311.43 g/mol, XLogP of 4.37, 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-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).