5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine

C11H9ClN6O2 — CID 106818724

IUPAC5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C11H9ClN6O2/c1-19-7-4-5(12)2-3-6(7)8-14-10(20-18-8)9-15-11(13)17-16-9/h2-4H,1H3,(H3,13,15,16,17)
InChIKeyXLBSWCJJFXZMGN-UHFFFAOYSA-N
MW292.69 g/mol
LogP1.77
Rot. Bonds3

About 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine

5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 106818724) has the molecular formula C11H9ClN6O2 and a molecular weight of 292.69 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID106818724
Molecular FormulaC11H9ClN6O2
Molecular Weight292.69 g/mol
Exact Mass292.05
IUPAC Name5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C11H9ClN6O2/c1-19-7-4-5(12)2-3-6(7)8-14-10(20-18-8)9-15-11(13)17-16-9/h2-4H,1H3,(H3,13,15,16,17)
InChIKeyXLBSWCJJFXZMGN-UHFFFAOYSA-N
XLogP1.77
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 106818724) is 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is COc1cc(Cl)ccc1-c1noc(-c2nc(N)n[nH]2)n1.
What is the InChIKey of 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XLBSWCJJFXZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O2/c1-19-7-4-5(12)2-3-6(7)8-14-10(20-18-8)9-15-11(13)17-16-9/h2-4H,1H3,(H3,13,15,16,17).
What are the key properties of 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 292.69 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 106818724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).