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

C16H19Cl2N5 — CID 112959237

IUPAC5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1Cl
InChIInChI=1S/C16H19Cl2N5/c17-12-8-5-9-13(15(12)18)21-16-22-14(10-19-23-16)20-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23)
InChIKeyTWXUISBNVXCKDC-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.06
Rot. Bonds4

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

5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112959237) has the molecular formula C16H19Cl2N5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112959237
Molecular FormulaC16H19Cl2N5
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1Cl
InChIInChI=1S/C16H19Cl2N5/c17-12-8-5-9-13(15(12)18)21-16-22-14(10-19-23-16)20-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23)
InChIKeyTWXUISBNVXCKDC-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-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959354
5-N-(3-chloro-2-methylphenyl)-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942482
5-N-cycloheptyl-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959183
3-N-[(2-chlorophenyl)methyl]-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112950361
5-N-cycloheptyl-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959189
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-cycloheptyl-3-N-(3,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959235
3-N-[(2-chlorophenyl)methyl]-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941447
5-N-(2,3-dichlorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969366
3-N-(3-bromophenyl)-5-N-cycloheptyl-1,2,4-triazine-3,5-diamine
CID 112959218
3-N-(3-chloro-4-methylphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941538
3-N-(5-chloro-2-methoxyphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941542

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112959237) is 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Clc1cccc(Nc2nncc(NC3CCCCCC3)n2)c1Cl.
What is the InChIKey of 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is TWXUISBNVXCKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5/c17-12-8-5-9-13(15(12)18)21-16-22-14(10-19-23-16)20-11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H2,20,21,22,23).
What are the key properties of 5-N-cycloheptyl-3-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
5-N-cycloheptyl-3-N-(2,3-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-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).