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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Related Compounds

4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 17085484
4-[5-(4-bromophenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 17085472
4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 91972749
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
5-(4-ethoxyphenyl)-1-(2,3,5-trimethoxyphenyl)triazole
CID 59430393
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 6375440
ethyl 1-[[3-(4-amino-1,2,5-oxadiazol-3-yl)triazol-4-yl]methyl]piperidine-4-carboxylate
CID 5200395
4-(4-ethoxyphenyl)-5-methyl-1,2-oxazol-3-amine
CID 66199638
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3751521
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide
CID 135558988
4-ethoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4607440
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507

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).