4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol

C12H16N4O3 — CID 107730834

IUPAC4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCn1cnnc1CCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)4-5-13-6-8-2-3-9(17)12(19)11(8)18/h2-3,7,13,17-19H,4-6H2,1H3
InChIKeyBDPOYOBFJXFAOY-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.26
Rot. Bonds5

About 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol

4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 107730834) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID107730834
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCn1cnnc1CCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)4-5-13-6-8-2-3-9(17)12(19)11(8)18/h2-3,7,13,17-19H,4-6H2,1H3
InChIKeyBDPOYOBFJXFAOY-UHFFFAOYSA-N
XLogP0.26
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol (CID 107730834) is 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol is Cn1cnnc1CCNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is BDPOYOBFJXFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-16-7-14-15-10(16)4-5-13-6-8-2-3-9(17)12(19)11(8)18/h2-3,7,13,17-19H,4-6H2,1H3.
What are the key properties of 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 264.29 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).