5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine

C11H14N4O3 — CID 2873615

IUPAC5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C11H14N4O3/c1-16-7-4-6(10-13-11(12)15-14-10)5-8(17-2)9(7)18-3/h4-5H,1-3H3,(H3,12,13,14,15)
InChIKeyHJAZVFFYCMPUHD-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.08
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine

5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 2873615) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID2873615
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C11H14N4O3/c1-16-7-4-6(10-13-11(12)15-14-10)5-8(17-2)9(7)18-3/h4-5H,1-3H3,(H3,12,13,14,15)
InChIKeyHJAZVFFYCMPUHD-UHFFFAOYSA-N
XLogP1.08
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 2873615) is 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1cc(-c2nc(N)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is HJAZVFFYCMPUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-16-7-4-6(10-13-11(12)15-14-10)5-8(17-2)9(7)18-3/h4-5H,1-3H3,(H3,12,13,14,15).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 250.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 2873615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).