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

C17H15N7O2 — CID 162666443

IUPAC4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol
SMILESNc1nc(NCc2ccccc2)nc2nc(-c3ccc(O)c(O)c3)nn12
InChIInChI=1S/C17H15N7O2/c18-15-21-16(19-9-10-4-2-1-3-5-10)22-17-20-14(23-24(15)17)11-6-7-12(25)13(26)8-11/h1-8,25-26H,9H2,(H3,18,19,20,21,22,23)
InChIKeyIEHYPKYWQDAHGZ-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.79
Rot. Bonds4

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

4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol (PubChem CID 162666443) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol
PubChem CID162666443
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol
SMILESNc1nc(NCc2ccccc2)nc2nc(-c3ccc(O)c(O)c3)nn12
InChIInChI=1S/C17H15N7O2/c18-15-21-16(19-9-10-4-2-1-3-5-10)22-17-20-14(23-24(15)17)11-6-7-12(25)13(26)8-11/h1-8,25-26H,9H2,(H3,18,19,20,21,22,23)
InChIKeyIEHYPKYWQDAHGZ-UHFFFAOYSA-N
XLogP1.79
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
2-N,4-N-dibenzylpyrimidine-2,4,6-triamine
CID 100996925
4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 892965
4-N-benzyl-2-N-(2-methylprop-2-enyl)-1,3,5-triazine-2,4,6-triamine
CID 54014902
N-[(4-methylphenyl)methyl]-5-phenyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53045708
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 171744915
ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162653053
2-N-benzyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589426
3-amino-2-(benzylamino)phenol
CID 162373513
N-benzyl-4-methyl-6-phenylpyrimidin-2-amine
CID 13126867
N-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 20961806
2-amino-1-(benzylamino)imidazol-4-ol
CID 69239628

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol (CID 162666443) is 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol is Nc1nc(NCc2ccccc2)nc2nc(-c3ccc(O)c(O)c3)nn12.
What is the InChIKey of 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol?
The InChIKey is IEHYPKYWQDAHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2/c18-15-21-16(19-9-10-4-2-1-3-5-10)22-17-20-14(23-24(15)17)11-6-7-12(25)13(26)8-11/h1-8,25-26H,9H2,(H3,18,19,20,21,22,23).
What are the key properties of 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol?
4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol has a molecular weight of 349.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162666443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).