2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H21N7O2 — CID 162661502

IUPAC2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4cccc(C)c4)nc(N)n3n2)c1
InChIInChI=1S/C20H21N7O2/c1-12-5-4-6-13(7-12)11-22-19-24-18(21)27-20(25-19)23-17(26-27)14-8-15(28-2)10-16(9-14)29-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyUSUFCKMTQNVGNK-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.71
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 162661502) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID162661502
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCOc1cc(OC)cc(-c2nc3nc(NCc4cccc(C)c4)nc(N)n3n2)c1
InChIInChI=1S/C20H21N7O2/c1-12-5-4-6-13(7-12)11-22-19-24-18(21)27-20(25-19)23-17(26-27)14-8-15(28-2)10-16(9-14)29-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyUSUFCKMTQNVGNK-UHFFFAOYSA-N
XLogP2.71
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162646142
5-[7-Amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162648706
5-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162664605
5-[7-Amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162665487
3-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
CID 162646304
5-N,7-N-dibenzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162644766
2-[(4-Fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162646803
2-[(2-Fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162647096
5-N-benzyl-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162648149
2-(3,5-dimethoxyphenyl)-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162655878
2-[(4-Methylphenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 162659492
5-N-benzyl-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162666644

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 162661502) is 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is COc1cc(OC)cc(-c2nc3nc(NCc4cccc(C)c4)nc(N)n3n2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is USUFCKMTQNVGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-12-5-4-6-13(7-12)11-22-19-24-18(21)27-20(25-19)23-17(26-27)14-8-15(28-2)10-16(9-14)29-3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 391.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 162661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).