5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol

C12H16N4O3 — CID 130446104

IUPAC5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
SMILESNCCCc1cn(Cc2cc(O)c(O)c(O)c2)nn1
InChIInChI=1S/C12H16N4O3/c13-3-1-2-9-7-16(15-14-9)6-8-4-10(17)12(19)11(18)5-8/h4-5,7,17-19H,1-3,6,13H2
InChIKeyCWGCJGMQVXJFEL-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.33
Rot. Bonds5

About 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol

5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol (PubChem CID 130446104) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
PubChem CID130446104
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
SMILESNCCCc1cn(Cc2cc(O)c(O)c(O)c2)nn1
InChIInChI=1S/C12H16N4O3/c13-3-1-2-9-7-16(15-14-9)6-8-4-10(17)12(19)11(18)5-8/h4-5,7,17-19H,1-3,6,13H2
InChIKeyCWGCJGMQVXJFEL-UHFFFAOYSA-N
XLogP0.33
TPSA117.42 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 ≤ 50.33
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-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2,3-triol
CID 162645926
4-(1-Benzyltriazol-4-yl)benzene-1,2-diol
CID 135986080
5-[1-(4-Aminophenyl)triazol-4-yl]benzene-1,3-diol;hydrochloride
CID 45265836
5-[3-[(4-Hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57392037
5-[1-[(3-Hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005
5-[1-[(4-Hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57402495
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 136264277
4-[1-[(4-Fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 141371518
4-[1-[(3-Fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 141371520
4-[1-[(2-Fluorophenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 141371545
5-[1-(4-Aminophenyl)triazol-4-yl]benzene-1,3-diol
CID 44406865
4-[[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl]benzene-1,2-diol
CID 90468292

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol (CID 130446104) is 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol is NCCCc1cn(Cc2cc(O)c(O)c(O)c2)nn1.
What is the InChIKey of 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol?
The InChIKey is CWGCJGMQVXJFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-3-1-2-9-7-16(15-14-9)6-8-4-10(17)12(19)11(18)5-8/h4-5,7,17-19H,1-3,6,13H2.
What are the key properties of 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol?
5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol has a molecular weight of 264.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 130446104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).