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

C18H19N5 — CID 112947766

IUPAC3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1C
InChIInChI=1S/C18H19N5/c1-13-7-6-10-16(14(13)2)21-17-12-20-23-18(22-17)19-11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H2,19,21,22,23)
InChIKeyIVNWNDDHRNQFNX-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.84
Rot. Bonds5

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

3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947766) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947766
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC Name3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1C
InChIInChI=1S/C18H19N5/c1-13-7-6-10-16(14(13)2)21-17-12-20-23-18(22-17)19-11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H2,19,21,22,23)
InChIKeyIVNWNDDHRNQFNX-UHFFFAOYSA-N
XLogP3.84
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,3-dimethylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952997
5-N-(2,3-dimethylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951223
3-N-(2,3-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952844
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954480
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-butan-2-yl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
CID 112947851
3-N-cyclopropyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939384
5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112947766) is 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(Nc2cnnc(NCc3ccccc3)n2)c1C.
What is the InChIKey of 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is IVNWNDDHRNQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c1-13-7-6-10-16(14(13)2)21-17-12-20-23-18(22-17)19-11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 305.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).