2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine

C12H16N4O2 — CID 56707291

IUPAC2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(OC)c(-n2cnnc2CCN)c1
InChIInChI=1S/C12H16N4O2/c1-17-9-3-4-11(18-2)10(7-9)16-8-14-15-12(16)5-6-13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyKBDVOHFXHSBRBY-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.79
Rot. Bonds5

About 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine

2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 56707291) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID56707291
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(OC)c(-n2cnnc2CCN)c1
InChIInChI=1S/C12H16N4O2/c1-17-9-3-4-11(18-2)10(7-9)16-8-14-15-12(16)5-6-13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyKBDVOHFXHSBRBY-UHFFFAOYSA-N
XLogP0.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine (CID 56707291) is 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is COc1ccc(OC)c(-n2cnnc2CCN)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is KBDVOHFXHSBRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-17-9-3-4-11(18-2)10(7-9)16-8-14-15-12(16)5-6-13/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine?
2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 248.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 56707291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).