4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

C12H12N6O2 — CID 17085473

IUPAC4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCCOc1ccc(-c2cnnn2-c2nonc2N)cc1
InChIInChI=1S/C12H12N6O2/c1-2-19-9-5-3-8(4-6-9)10-7-14-17-18(10)12-11(13)15-20-16-12/h3-7H,2H2,1H3,(H2,13,15)
InChIKeyAESJGMKUHKRFIE-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.30
Rot. Bonds4

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

4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 17085473) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID17085473
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCCOc1ccc(-c2cnnn2-c2nonc2N)cc1
InChIInChI=1S/C12H12N6O2/c1-2-19-9-5-3-8(4-6-9)10-7-14-17-18(10)12-11(13)15-20-16-12/h3-7H,2H2,1H3,(H2,13,15)
InChIKeyAESJGMKUHKRFIE-UHFFFAOYSA-N
XLogP1.30
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 17085473) is 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is CCOc1ccc(-c2cnnn2-c2nonc2N)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is AESJGMKUHKRFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-2-19-9-5-3-8(4-6-9)10-7-14-17-18(10)12-11(13)15-20-16-12/h3-7H,2H2,1H3,(H2,13,15).
What are the key properties of 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 272.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 17085473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).