4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol

C11H15N5O2 — CID 113432049

IUPAC4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
SMILESCn1nc(C(N)Cc2ccc(O)c(O)c2)nc1N
InChIInChI=1S/C11H15N5O2/c1-16-11(13)14-10(15-16)7(12)4-6-2-3-8(17)9(18)5-6/h2-3,5,7,17-18H,4,12H2,1H3,(H2,13,14,15)
InChIKeyXATNIHQXWPSFQY-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.05
Rot. Bonds3

About 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol

4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol (PubChem CID 113432049) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
PubChem CID113432049
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
SMILESCn1nc(C(N)Cc2ccc(O)c(O)c2)nc1N
InChIInChI=1S/C11H15N5O2/c1-16-11(13)14-10(15-16)7(12)4-6-2-3-8(17)9(18)5-6/h2-3,5,7,17-18H,4,12H2,1H3,(H2,13,14,15)
InChIKeyXATNIHQXWPSFQY-UHFFFAOYSA-N
XLogP0.05
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-1-amino-2-phenylethyl]-2-methyl-1,2,4-triazol-3-amine
CID 104902564
4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
CID 55108772
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
CID 159192961
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
4-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
CID 61071724
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
ethyl 5-[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-3-carboxylate
CID 115970588
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol (CID 113432049) is 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol is Cn1nc(C(N)Cc2ccc(O)c(O)c2)nc1N.
What is the InChIKey of 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The InChIKey is XATNIHQXWPSFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-16-11(13)14-10(15-16)7(12)4-6-2-3-8(17)9(18)5-6/h2-3,5,7,17-18H,4,12H2,1H3,(H2,13,14,15).
What are the key properties of 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol has a molecular weight of 249.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 113432049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).