3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol

C18H16N6O — CID 162672722

IUPAC3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol
SMILESNc1nc(NCc2ccccc2)cc2nc(-c3cccc(O)c3)nn12
InChIInChI=1S/C18H16N6O/c19-18-21-15(20-11-12-5-2-1-3-6-12)10-16-22-17(23-24(16)18)13-7-4-8-14(25)9-13/h1-10,20,25H,11H2,(H2,19,21)
InChIKeyHMFGCESIFVMSAZ-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.69
Rot. Bonds4

About 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol

3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol (PubChem CID 162672722) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol
PubChem CID162672722
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol
SMILESNc1nc(NCc2ccccc2)cc2nc(-c3cccc(O)c3)nn12
InChIInChI=1S/C18H16N6O/c19-18-21-15(20-11-12-5-2-1-3-6-12)10-16-22-17(23-24(16)18)13-7-4-8-14(25)9-13/h1-10,20,25H,11H2,(H2,19,21)
InChIKeyHMFGCESIFVMSAZ-UHFFFAOYSA-N
XLogP2.69
TPSA101.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-((6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)phenol
CID 24901696
3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
3-(4-Morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-phenol
CID 44520808
3-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 44530402
3-[4-Amino-1-[(1,3-dimethyl-5-phenylpyrazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 130300676
4-[7-Amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
CID 135470411
3-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol
CID 657095
4-[2-(3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino)-ethyl]-phenol
CID 6487575
N-[(3-methoxyphenyl)methyl]-5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16028880
2-{[5-Methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]amino}phenol
CID 16028883
5-(4-amino-1-((piperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905301
3-(7-Amino-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 53326008

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol (CID 162672722) is 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol is Nc1nc(NCc2ccccc2)cc2nc(-c3cccc(O)c3)nn12.
What is the InChIKey of 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol?
The InChIKey is HMFGCESIFVMSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-18-21-15(20-11-12-5-2-1-3-6-12)10-16-22-17(23-24(16)18)13-7-4-8-14(25)9-13/h1-10,20,25H,11H2,(H2,19,21).
What are the key properties of 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol?
3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol has a molecular weight of 332.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]phenol is sourced from PubChem (CID 162672722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).