5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

C17H18N6 — CID 112952378

IUPAC5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2cnnc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C17H18N6/c1-2-13-5-7-15(8-6-13)21-16-12-20-23-17(22-16)19-11-14-4-3-9-18-10-14/h3-10,12H,2,11H2,1H3,(H2,19,21,22,23)
InChIKeyQKKLKUDGUQYANQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.18
Rot. Bonds6

About 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952378) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952378
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccc(Nc2cnnc(NCc3cccnc3)n2)cc1
InChIInChI=1S/C17H18N6/c1-2-13-5-7-15(8-6-13)21-16-12-20-23-17(22-16)19-11-14-4-3-9-18-10-14/h3-10,12H,2,11H2,1H3,(H2,19,21,22,23)
InChIKeyQKKLKUDGUQYANQ-UHFFFAOYSA-N
XLogP3.18
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-ethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948780
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462
5-N-(4-ethylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940558
5-N-(4-bromophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964254
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112940492
5-N-(3,5-dimethylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963476
5-N-[2-(dimethylamino)ethyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944731
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952378) is 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is CCc1ccc(Nc2cnnc(NCc3cccnc3)n2)cc1.
What is the InChIKey of 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QKKLKUDGUQYANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-2-13-5-7-15(8-6-13)21-16-12-20-23-17(22-16)19-11-14-4-3-9-18-10-14/h3-10,12H,2,11H2,1H3,(H2,19,21,22,23).
What are the key properties of 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 306.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).