3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol

C12H12N6O2 — CID 107921120

IUPAC3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESNCc1cn(Cc2nc(-c3cccc(O)c3)no2)nn1
InChIInChI=1S/C12H12N6O2/c13-5-9-6-18(17-15-9)7-11-14-12(16-20-11)8-2-1-3-10(19)4-8/h1-4,6,19H,5,7,13H2
InChIKeyIGXKHPHETJRVHW-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.54
Rot. Bonds4

About 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol

3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 107921120) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
PubChem CID107921120
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
SMILESNCc1cn(Cc2nc(-c3cccc(O)c3)no2)nn1
InChIInChI=1S/C12H12N6O2/c13-5-9-6-18(17-15-9)7-11-14-12(16-20-11)8-2-1-3-10(19)4-8/h1-4,6,19H,5,7,13H2
InChIKeyIGXKHPHETJRVHW-UHFFFAOYSA-N
XLogP0.54
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 107916389
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
CID 79530204
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62401112
2-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 107922223
3-[5-(2-aminoethoxymethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103822428
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62399980
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 62401990
3-[5-(3-amino-2-hydroxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921209
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carbaldehyde
CID 66216210
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
3-[5-(2-amino-4,4-dimethylpentyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921078

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol (CID 107921120) is 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol is NCc1cn(Cc2nc(-c3cccc(O)c3)no2)nn1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is IGXKHPHETJRVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c13-5-9-6-18(17-15-9)7-11-14-12(16-20-11)8-2-1-3-10(19)4-8/h1-4,6,19H,5,7,13H2.
What are the key properties of 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol?
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 272.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 107921120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).