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

C14H17Cl2N5 — CID 112960009

IUPAC5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1nncc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C14H17Cl2N5/c1-2-3-4-8-17-14-20-12(9-18-21-14)19-11-7-5-6-10(15)13(11)16/h5-7,9H,2-4,8H2,1H3,(H2,17,19,20,21)
InChIKeyCGBNXLWYZYAZJF-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.52
Rot. Bonds7

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

5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960009) has the molecular formula C14H17Cl2N5 and a molecular weight of 326.23 g/mol. Its IUPAC name is 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112960009
Molecular FormulaC14H17Cl2N5
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC Name5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1nncc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C14H17Cl2N5/c1-2-3-4-8-17-14-20-12(9-18-21-14)19-11-7-5-6-10(15)13(11)16/h5-7,9H,2-4,8H2,1H3,(H2,17,19,20,21)
InChIKeyCGBNXLWYZYAZJF-UHFFFAOYSA-N
XLogP4.52
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,3-dichlorophenyl)-2-N-pentylpyrimidine-2,4-diamine
CID 112900546
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959828
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553
3-N-(3-chlorophenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965982
5-N-pentyl-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938570
5-N-(2-chlorophenyl)-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944991
4-N-(2,3-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80754827
5-N-(2,3-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969609
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112960009) is 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1nncc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is CGBNXLWYZYAZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5/c1-2-3-4-8-17-14-20-12(9-18-21-14)19-11-7-5-6-10(15)13(11)16/h5-7,9H,2-4,8H2,1H3,(H2,17,19,20,21).
What are the key properties of 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 326.23 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).