5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol

C18H17N7O2 — CID 162648706

IUPAC5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESCc1cccc(CNc2nc(N)n3nc(-c4cc(O)cc(O)c4)nc3n2)c1
InChIInChI=1S/C18H17N7O2/c1-10-3-2-4-11(5-10)9-20-17-22-16(19)25-18(23-17)21-15(24-25)12-6-13(26)8-14(27)7-12/h2-8,26-27H,9H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyLJOQUUYDYJKGCG-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.10
Rot. Bonds4

About 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol

5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol (PubChem CID 162648706) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
PubChem CID162648706
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESCc1cccc(CNc2nc(N)n3nc(-c4cc(O)cc(O)c4)nc3n2)c1
InChIInChI=1S/C18H17N7O2/c1-10-3-2-4-11(5-10)9-20-17-22-16(19)25-18(23-17)21-15(24-25)12-6-13(26)8-14(27)7-12/h2-8,26-27H,9H2,1H3,(H3,19,20,21,22,23,24)
InChIKeyLJOQUUYDYJKGCG-UHFFFAOYSA-N
XLogP2.10
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162658541
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
4-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol
CID 162666443
5-[7-Amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
CID 162671970
5-[5-Amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol
CID 162672425
3-[7-Amino-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-5-methoxyphenol
CID 162646304
4-[7-Amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162665687
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-(3,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162661502

Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
The IUPAC name of 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) is 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
The canonical SMILES for 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is Cc1cccc(CNc2nc(N)n3nc(-c4cc(O)cc(O)c4)nc3n2)c1.
What is the InChIKey of 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
The InChIKey is LJOQUUYDYJKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-10-3-2-4-11(5-10)9-20-17-22-16(19)25-18(23-17)21-15(24-25)12-6-13(26)8-14(27)7-12/h2-8,26-27H,9H2,1H3,(H3,19,20,21,22,23,24).
What are the key properties of 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol has a molecular weight of 363.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-amino-5-[(3-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 162648706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).