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

C17H22ClN5 — CID 112959293

IUPAC5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C17H22ClN5/c1-12-8-9-14(10-15(12)18)20-16-11-19-23-17(22-16)21-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,20,21,22,23)
InChIKeyCKGUJMVEFXXKLU-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.71
Rot. Bonds4

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

5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine (PubChem CID 112959293) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
PubChem CID112959293
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2cnnc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C17H22ClN5/c1-12-8-9-14(10-15(12)18)20-16-11-19-23-17(22-16)21-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,20,21,22,23)
InChIKeyCKGUJMVEFXXKLU-UHFFFAOYSA-N
XLogP4.71
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
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-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959291
3-N-cycloheptyl-5-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959352
3-N-cycloheptyl-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959272
5-N-(5-chloro-2-methylphenyl)-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941727
3-N-cycloheptyl-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959280
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
5-N-(3-chloro-2-methylphenyl)-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942482

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine (CID 112959293) is 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2cnnc(NC3CCCCCC3)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
The InChIKey is CKGUJMVEFXXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-12-8-9-14(10-15(12)18)20-16-11-19-23-17(22-16)21-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,20,21,22,23).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine has a molecular weight of 331.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-3-N-cycloheptyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).