5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C18H17N7O — CID 162648149

IUPAC5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cccc(-c2nc3nc(NCc4ccccc4)nc(N)n3n2)c1
InChIInChI=1S/C18H17N7O/c1-26-14-9-5-8-13(10-14)15-21-18-23-17(22-16(19)25(18)24-15)20-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyRVUAFGOOGIEKSM-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.39
Rot. Bonds5

About 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 162648149) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID162648149
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cccc(-c2nc3nc(NCc4ccccc4)nc(N)n3n2)c1
InChIInChI=1S/C18H17N7O/c1-26-14-9-5-8-13(10-14)15-21-18-23-17(22-16(19)25(18)24-15)20-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyRVUAFGOOGIEKSM-UHFFFAOYSA-N
XLogP2.39
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Related Compounds

4-{[5-(4-methoxyphenyl)-2H-tetrazol-2-yl]methyl}-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 1272711
5,7-Bis(3-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3823657
L 10503
CID 100434
3-(3-methoxyphenyl)-5-phenyl-1H-1,2,4-triazole
CID 61343280
5-(3-Methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3694917
5-(3-Methoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3729704
7-(3-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3743352
5-(3-Methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3843039
5-(4-Fluorophenyl)-7-(3-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 4221446
7-(3-Methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 4370657
1-Benzyl-3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 155528665
5-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162646142

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 162648149) is 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is COc1cccc(-c2nc3nc(NCc4ccccc4)nc(N)n3n2)c1.
What is the InChIKey of 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is RVUAFGOOGIEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-26-14-9-5-8-13(10-14)15-21-18-23-17(22-16(19)25(18)24-15)20-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H3,19,20,21,22,23,24).
What are the key properties of 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 347.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 162648149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).