2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol

C13H13N5O — CID 136712641

IUPAC2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol
SMILESCc1cc(C)n2c(-c3cccc(N)c3O)nnc2n1
InChIInChI=1S/C13H13N5O/c1-7-6-8(2)18-12(16-17-13(18)15-7)9-4-3-5-10(14)11(9)19/h3-6,19H,14H2,1-2H3
InChIKeySHVBSBFGHYLDLW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.70
Rot. Bonds1

About 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol

2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol (PubChem CID 136712641) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol.

Molecular Properties

Compound Name2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol
PubChem CID136712641
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol
SMILESCc1cc(C)n2c(-c3cccc(N)c3O)nnc2n1
InChIInChI=1S/C13H13N5O/c1-7-6-8(2)18-12(16-17-13(18)15-7)9-4-3-5-10(14)11(9)19/h3-6,19H,14H2,1-2H3
InChIKeySHVBSBFGHYLDLW-UHFFFAOYSA-N
XLogP1.70
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol?
The IUPAC name of 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol (CID 136712641) is 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol.
What is the SMILES notation for 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol?
The canonical SMILES for 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol is Cc1cc(C)n2c(-c3cccc(N)c3O)nnc2n1.
What is the InChIKey of 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol?
The InChIKey is SHVBSBFGHYLDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-7-6-8(2)18-12(16-17-13(18)15-7)9-4-3-5-10(14)11(9)19/h3-6,19H,14H2,1-2H3.
What are the key properties of 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol?
2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol has a molecular weight of 255.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol is sourced from PubChem (CID 136712641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).