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

C17H14FN7O2 — CID 162665487

IUPAC5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESNc1nc(NCc2ccc(F)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIInChI=1S/C17H14FN7O2/c18-11-3-1-9(2-4-11)8-20-16-22-15(19)25-17(23-16)21-14(24-25)10-5-12(26)7-13(27)6-10/h1-7,26-27H,8H2,(H3,19,20,21,22,23,24)
InChIKeyNOKOHDOJPYTOED-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.93
Rot. Bonds4

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

5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol (PubChem CID 162665487) has the molecular formula C17H14FN7O2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 5-[7-amino-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
PubChem CID162665487
Molecular FormulaC17H14FN7O2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESNc1nc(NCc2ccc(F)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIInChI=1S/C17H14FN7O2/c18-11-3-1-9(2-4-11)8-20-16-22-15(19)25-17(23-16)21-14(24-25)10-5-12(26)7-13(27)6-10/h1-7,26-27H,8H2,(H3,19,20,21,22,23,24)
InChIKeyNOKOHDOJPYTOED-UHFFFAOYSA-N
XLogP1.93
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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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
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
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
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
3-[5,7-Bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162661830

Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol (CID 162665487) is 5-[7-amino-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is Nc1nc(NCc2ccc(F)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12.
What is the InChIKey of 5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
The InChIKey is NOKOHDOJPYTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2/c18-11-3-1-9(2-4-11)8-20-16-22-15(19)25-17(23-16)21-14(24-25)10-5-12(26)7-13(27)6-10/h1-7,26-27H,8H2,(H3,19,20,21,22,23,24).
What are the key properties of 5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
5-[7-amino-5-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol has a molecular weight of 367.34 g/mol, XLogP of 1.93, 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-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 162665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).