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

C12H16N4O3 — CID 107731008

IUPAC4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCCn2ccnn2)c(O)c1O
InChIInChI=1S/C12H16N4O3/c17-10-3-2-9(11(18)12(10)19)8-13-4-1-6-16-7-5-14-15-16/h2-3,5,7,13,17-19H,1,4,6,8H2
InChIKeyRJUHZEJLXWAHMF-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.57
Rot. Bonds6

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

4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol (PubChem CID 107731008) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol
PubChem CID107731008
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCCn2ccnn2)c(O)c1O
InChIInChI=1S/C12H16N4O3/c17-10-3-2-9(11(18)12(10)19)8-13-4-1-6-16-7-5-14-15-16/h2-3,5,7,13,17-19H,1,4,6,8H2
InChIKeyRJUHZEJLXWAHMF-UHFFFAOYSA-N
XLogP0.57
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.57
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'}

Analyze 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
N'-hydroxy-3-[[3-(triazol-1-yl)propylamino]methyl]pyridine-2-carboximidamide
CID 136824794
(2R)-1-[3-(triazol-1-yl)propylamino]propan-2-ol
CID 106932503
5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid
CID 103262990
2-[4-(triazol-1-yl)butyl]phenol
CID 22715040
2-[3-(triazol-1-yl)propylamino]ethanesulfonamide
CID 114385172
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103172723
4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730834
2-amino-3-(4-hydroxyphenyl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 114350714
(2R)-2-phenyl-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 99615717
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol (CID 107731008) is 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol is Oc1ccc(CNCCCn2ccnn2)c(O)c1O.
What is the InChIKey of 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol?
The InChIKey is RJUHZEJLXWAHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-10-3-2-9(11(18)12(10)19)8-13-4-1-6-16-7-5-14-15-16/h2-3,5,7,13,17-19H,1,4,6,8H2.
What are the key properties of 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol?
4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol has a molecular weight of 264.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107731008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).