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

C11H14N4O2 — CID 55108772

IUPAC4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
SMILESCn1cnnc1C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14N4O2/c1-15-6-13-14-11(15)8(12)4-7-2-3-9(16)10(17)5-7/h2-3,5-6,8,16-17H,4,12H2,1H3
InChIKeyLMWBWKNRRQFFLV-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.47
Rot. Bonds3

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

4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol (PubChem CID 55108772) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
PubChem CID55108772
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
SMILESCn1cnnc1C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14N4O2/c1-15-6-13-14-11(15)8(12)4-7-2-3-9(16)10(17)5-7/h2-3,5-6,8,16-17H,4,12H2,1H3
InChIKeyLMWBWKNRRQFFLV-UHFFFAOYSA-N
XLogP0.47
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(2R)-2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 94552493
4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 62694256
4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
CID 113432049
(2R)-2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 94552496
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 55148682
2-(1H-imidazol-5-yl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62694253
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
4-[(2R)-2-amino-2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 104905997
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
2-amino-1-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 66166308

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol (CID 55108772) is 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol is Cn1cnnc1C(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
The InChIKey is LMWBWKNRRQFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-15-6-13-14-11(15)8(12)4-7-2-3-9(16)10(17)5-7/h2-3,5-6,8,16-17H,4,12H2,1H3.
What are the key properties of 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol?
4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol has a molecular weight of 234.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 55108772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).