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

C13H14N6O4 — CID 91972749

IUPAC4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCOc1cc(-c2cnnn2-c2nonc2N)cc(OC)c1OC
InChIInChI=1S/C13H14N6O4/c1-20-9-4-7(5-10(21-2)11(9)22-3)8-6-15-18-19(8)13-12(14)16-23-17-13/h4-6H,1-3H3,(H2,14,16)
InChIKeyRLVVIXCUDGZSGN-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.93
Rot. Bonds5

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

4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 91972749) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID91972749
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCOc1cc(-c2cnnn2-c2nonc2N)cc(OC)c1OC
InChIInChI=1S/C13H14N6O4/c1-20-9-4-7(5-10(21-2)11(9)22-3)8-6-15-18-19(8)13-12(14)16-23-17-13/h4-6H,1-3H3,(H2,14,16)
InChIKeyRLVVIXCUDGZSGN-UHFFFAOYSA-N
XLogP0.93
TPSA123.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 91972749) is 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is COc1cc(-c2cnnn2-c2nonc2N)cc(OC)c1OC.
What is the InChIKey of 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is RLVVIXCUDGZSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-20-9-4-7(5-10(21-2)11(9)22-3)8-6-15-18-19(8)13-12(14)16-23-17-13/h4-6H,1-3H3,(H2,14,16).
What are the key properties of 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 318.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4,5-trimethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 91972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).