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

C24H21N7O — CID 162661830

IUPAC3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
SMILESOc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1
InChIInChI=1S/C24H21N7O/c32-20-13-7-12-19(14-20)21-27-24-29-22(25-15-17-8-3-1-4-9-17)28-23(31(24)30-21)26-16-18-10-5-2-6-11-18/h1-14,32H,15-16H2,(H2,25,26,27,28,29,30)
InChIKeyVMBPLXVXKDEADE-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.12
Rot. Bonds7

About 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol

3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol (PubChem CID 162661830) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
PubChem CID162661830
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
SMILESOc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1
InChIInChI=1S/C24H21N7O/c32-20-13-7-12-19(14-20)21-27-24-29-22(25-15-17-8-3-1-4-9-17)28-23(31(24)30-21)26-16-18-10-5-2-6-11-18/h1-14,32H,15-16H2,(H2,25,26,27,28,29,30)
InChIKeyVMBPLXVXKDEADE-UHFFFAOYSA-N
XLogP4.12
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
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
3-[5-Amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol
CID 162672722
3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
3-[4-[5-(3-Hydroxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]phenol
CID 57391070
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

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?
The IUPAC name of 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol (CID 162661830) is 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol.
What is the SMILES notation for 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?
The canonical SMILES for 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol is Oc1cccc(-c2nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3n2)c1.
What is the InChIKey of 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?
The InChIKey is VMBPLXVXKDEADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c32-20-13-7-12-19(14-20)21-27-24-29-22(25-15-17-8-3-1-4-9-17)28-23(31(24)30-21)26-16-18-10-5-2-6-11-18/h1-14,32H,15-16H2,(H2,25,26,27,28,29,30).
What are the key properties of 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?
3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol has a molecular weight of 423.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-bis(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol is sourced from PubChem (CID 162661830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).