4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol

C13H17N5O2 — CID 136904589

IUPAC4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol
SMILESNC1CCN(c2n[nH]c(-c3ccc(O)c(O)c3)n2)CC1
InChIInChI=1S/C13H17N5O2/c14-9-3-5-18(6-4-9)13-15-12(16-17-13)8-1-2-10(19)11(20)7-8/h1-2,7,9,19-20H,3-6,14H2,(H,15,16,17)
InChIKeyRJZFYCBUDBLYGG-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.81
Rot. Bonds2

About 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol

4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol (PubChem CID 136904589) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol
PubChem CID136904589
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol
SMILESNC1CCN(c2n[nH]c(-c3ccc(O)c(O)c3)n2)CC1
InChIInChI=1S/C13H17N5O2/c14-9-3-5-18(6-4-9)13-15-12(16-17-13)8-1-2-10(19)11(20)7-8/h1-2,7,9,19-20H,3-6,14H2,(H,15,16,17)
InChIKeyRJZFYCBUDBLYGG-UHFFFAOYSA-N
XLogP0.81
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.81
H-Bond Donors ≤ 54
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

1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107950153
1-[5-(3-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793856
1-[5-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793841
5-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
CID 136758281
1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 114021099
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793807
1-[5-(2,5-dichlorothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107960280
1-[5-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793827
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 102799233
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol (CID 136904589) is 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol is NC1CCN(c2n[nH]c(-c3ccc(O)c(O)c3)n2)CC1.
What is the InChIKey of 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol?
The InChIKey is RJZFYCBUDBLYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c14-9-3-5-18(6-4-9)13-15-12(16-17-13)8-1-2-10(19)11(20)7-8/h1-2,7,9,19-20H,3-6,14H2,(H,15,16,17).
What are the key properties of 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol?
4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol has a molecular weight of 275.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).