2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol

C12H11N5O — CID 136980094

IUPAC2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
SMILESCc1cc2nnc(-c3cccc(N)c3O)n2cn1
InChIInChI=1S/C12H11N5O/c1-7-5-10-15-16-12(17(10)6-14-7)8-3-2-4-9(13)11(8)18/h2-6,18H,13H2,1H3
InChIKeyKRLFZFWCCUAVSR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.39
Rot. Bonds1

About 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol

2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol (PubChem CID 136980094) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol.

Molecular Properties

Compound Name2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
PubChem CID136980094
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
SMILESCc1cc2nnc(-c3cccc(N)c3O)n2cn1
InChIInChI=1S/C12H11N5O/c1-7-5-10-15-16-12(17(10)6-14-7)8-3-2-4-9(13)11(8)18/h2-6,18H,13H2,1H3
InChIKeyKRLFZFWCCUAVSR-UHFFFAOYSA-N
XLogP1.39
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.39
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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Related Compounds

2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pyridin-3-amine
CID 113447833
2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-4-(trifluoromethyl)aniline
CID 66269737
2,4-difluoro-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 62042603
4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 115411712
2-bromo-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 107813656
2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol
CID 136712641
2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline
CID 107273695
2-[3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenyl]ethanamine
CID 63795658
3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
CID 103431018
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thiophen-2-amine
CID 62043030
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 62793660
[4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-pyridinyl]methanamine
CID 114324856

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol?
The IUPAC name of 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol (CID 136980094) is 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol.
What is the SMILES notation for 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol?
The canonical SMILES for 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol is Cc1cc2nnc(-c3cccc(N)c3O)n2cn1.
What is the InChIKey of 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol?
The InChIKey is KRLFZFWCCUAVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-7-5-10-15-16-12(17(10)6-14-7)8-3-2-4-9(13)11(8)18/h2-6,18H,13H2,1H3.
What are the key properties of 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol?
2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol has a molecular weight of 241.25 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol is sourced from PubChem (CID 136980094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).