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

C25H23N7O — CID 162644766

IUPAC5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1
InChIInChI=1S/C25H23N7O/c1-33-21-14-8-13-20(15-21)22-28-25-30-23(26-16-18-9-4-2-5-10-18)29-24(32(25)31-22)27-17-19-11-6-3-7-12-19/h2-15H,16-17H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyPVWWXXVMMKIJPT-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.42
Rot. Bonds8

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

5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 162644766) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID162644766
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1
InChIInChI=1S/C25H23N7O/c1-33-21-14-8-13-20(15-21)22-28-25-30-23(26-16-18-9-4-2-5-10-18)29-24(32(25)31-22)27-17-19-11-6-3-7-12-19/h2-15H,16-17H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyPVWWXXVMMKIJPT-UHFFFAOYSA-N
XLogP4.42
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N,7-N-dibenzyl-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

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
7-(3-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3743352
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
3-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162658541
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-(3-methoxyphenyl)-1,3,5-triazin-2-amine
CID 71599188
3-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
CID 162646304
N-[(3-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53570484
1-(3-methoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71873034
6-(4-Methoxyphenyl)-3-piperidin-1-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
CID 134157169
5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162648149

Frequently Asked Questions

What is the IUPAC name of 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 162644766) is 5-N,7-N-dibenzyl-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,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is COc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1.
What is the InChIKey of 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is PVWWXXVMMKIJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-33-21-14-8-13-20(15-21)22-28-25-30-23(26-16-18-9-4-2-5-10-18)29-24(32(25)31-22)27-17-19-11-6-3-7-12-19/h2-15H,16-17H2,1H3,(H2,26,27,28,29,30,31).
What are the key properties of 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 437.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 162644766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).