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

C17H14ClN7O2 — CID 162671970

IUPAC5-[7-amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESNc1nc(NCc2ccc(Cl)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIInChI=1S/C17H14ClN7O2/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)
InChIKeyBHQHKUNNZJVNFH-UHFFFAOYSA-N
MW383.80 g/mol
LogP2.45
Rot. Bonds4

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

5-[7-amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol (PubChem CID 162671970) has the molecular formula C17H14ClN7O2 and a molecular weight of 383.80 g/mol. Its IUPAC name is 5-[7-amino-5-[(4-chlorophenyl)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-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
PubChem CID162671970
Molecular FormulaC17H14ClN7O2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Name5-[7-amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol
SMILESNc1nc(NCc2ccc(Cl)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIInChI=1S/C17H14ClN7O2/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)
InChIKeyBHQHKUNNZJVNFH-UHFFFAOYSA-N
XLogP2.45
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[7-amino-5-[(4-chlorophenyl)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
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
3-[5,7-Bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
CID 162661830
5-N-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 162669348
5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol
CID 130429235

Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-5-[(4-chlorophenyl)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-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol (CID 162671970) is 5-[7-amino-5-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is Nc1nc(NCc2ccc(Cl)cc2)nc2nc(-c3cc(O)cc(O)c3)nn12.
What is the InChIKey of 5-[7-amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
The InChIKey is BHQHKUNNZJVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O2/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-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol?
5-[7-amino-5-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol has a molecular weight of 383.80 g/mol, XLogP of 2.45, 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-chlorophenyl)methylamino]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 162671970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).