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

C15H20ClN5 — CID 112959828

IUPAC3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C15H20ClN5/c1-3-4-5-9-17-14-10-18-21-15(20-14)19-13-8-6-7-12(16)11(13)2/h6-8,10H,3-5,9H2,1-2H3,(H2,17,19,20,21)
InChIKeyLERYZQQNUIGYEF-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.18
Rot. Bonds7

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

3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112959828) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
PubChem CID112959828
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
SMILESCCCCCNc1cnnc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C15H20ClN5/c1-3-4-5-9-17-14-10-18-21-15(20-14)19-13-8-6-7-12(16)11(13)2/h6-8,10H,3-5,9H2,1-2H3,(H2,17,19,20,21)
InChIKeyLERYZQQNUIGYEF-UHFFFAOYSA-N
XLogP4.18
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.18
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

3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112960009
3-N-(2-bromophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959872
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950537
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
5-N-butyl-3-N-(3-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960060
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499
3-chloro-2-methyl-N-octylaniline
CID 43129192

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine (CID 112959828) is 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is CCCCCNc1cnnc(Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is LERYZQQNUIGYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-3-4-5-9-17-14-10-18-21-15(20-14)19-13-8-6-7-12(16)11(13)2/h6-8,10H,3-5,9H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 305.81 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).