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

C20H23N5 — CID 112958457

IUPAC3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2nncc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C20H23N5/c1-15-11-16(2)13-18(12-15)23-20-24-19(14-22-25-20)21-10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyLRXWERWBZXNJMM-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.28
Rot. Bonds7

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

3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958457) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958457
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2nncc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C20H23N5/c1-15-11-16(2)13-18(12-15)23-20-24-19(14-22-25-20)21-10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H2,21,23,24,25)
InChIKeyLRXWERWBZXNJMM-UHFFFAOYSA-N
XLogP4.28
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.28
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

1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958499
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924421
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952866

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112958457) is 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2nncc(NCCCc3ccccc3)n2)c1.
What is the InChIKey of 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LRXWERWBZXNJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-15-11-16(2)13-18(12-15)23-20-24-19(14-22-25-20)21-10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 333.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).